3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C39H44Cl2N8O9S2 — CID 157461232

IUPAC3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(NCc1cccc2[nH]ncc12)c1cc(Cl)c(C(=O)O)s1
InChIInChI=1S/C23H26ClN5O6S.C14H10ClN3O3S.2CH4/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;15-9-4-11(22-12(9)14(20)21)13(19)16-5-7-2-1-3-10-8(7)6-17-18-10;;/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);1-4,6H,5H2,(H,16,19)(H,17,18)(H,20,21);2*1H4/t16-;;;/m0.../s1
InChIKeyBTYFXIOVANGWOA-OKUPDQQSSA-N
MW903.87 g/mol
LogP7.18
Rot. Bonds12

About 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 157461232) has the molecular formula C39H44Cl2N8O9S2 and a molecular weight of 903.87 g/mol. Its IUPAC name is 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Name3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID157461232
Molecular FormulaC39H44Cl2N8O9S2
Molecular Weight903.87 g/mol
Exact Mass902.20
IUPAC Name3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESC.C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(NCc1cccc2[nH]ncc12)c1cc(Cl)c(C(=O)O)s1
InChIInChI=1S/C23H26ClN5O6S.C14H10ClN3O3S.2CH4/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;15-9-4-11(22-12(9)14(20)21)13(19)16-5-7-2-1-3-10-8(7)6-17-18-10;;/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);1-4,6H,5H2,(H,16,19)(H,17,18)(H,20,21);2*1H4/t16-;;;/m0.../s1
InChIKeyBTYFXIOVANGWOA-OKUPDQQSSA-N
XLogP7.18
TPSA246.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500903.87
LogP ≤ 57.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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Related Compounds

(S)-3-Amino-2-({3-chloro-5-[(1H-indazol-4-ylmethyl)-carbamoyl]-thiophene-2-carbonyl}-amino)-propionic acid methyl ester trifluoro-acetic acid salt
CID 68226469
(2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate
CID 157399702
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 157771795
methyl (2S)-3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 157997120
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 158620567
methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 159247999
methyl (2S)-3-amino-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 159250360
5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylic acid;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 159356932
1H-indazol-4-ylmethanamine;5-methoxycarbonyl-4-(trifluoromethyl)thiophene-2-carboxylic acid;methyl 5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carboxylate
CID 159597177
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-(trifluoromethyl)thiophene-2-carbonyl]amino]-3-(thiophene-2-carbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 160687697
methyl (2S)-3-amino-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[3-ethyl-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 161190413
methyl (2S)-3-amino-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]propanoate;methyl (2S)-2-[[5-(1H-indazol-4-ylmethylcarbamoyl)-3-propan-2-ylthiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;2,2,2-trifluoroacetic acid
CID 161350178

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 157461232) is 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is C.C.COC(=O)[C@H](CNC(=O)OC(C)(C)C)NC(=O)c1sc(C(=O)NCc2cccc3[nH]ncc23)cc1Cl.O=C(NCc1cccc2[nH]ncc12)c1cc(Cl)c(C(=O)O)s1.
What is the InChIKey of 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is BTYFXIOVANGWOA-OKUPDQQSSA-N. The full InChI is InChI=1S/C23H26ClN5O6S.C14H10ClN3O3S.2CH4/c1-23(2,3)35-22(33)26-11-16(21(32)34-4)28-20(31)18-14(24)8-17(36-18)19(30)25-9-12-6-5-7-15-13(12)10-27-29-15;15-9-4-11(22-12(9)14(20)21)13(19)16-5-7-2-1-3-10-8(7)6-17-18-10;;/h5-8,10,16H,9,11H2,1-4H3,(H,25,30)(H,26,33)(H,27,29)(H,28,31);1-4,6H,5H2,(H,16,19)(H,17,18)(H,20,21);2*1H4/t16-;;;/m0.../s1.
What are the key properties of 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 903.87 g/mol, XLogP of 7.18, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carboxylic acid;methane;methyl (2S)-2-[[3-chloro-5-(1H-indazol-4-ylmethylcarbamoyl)thiophene-2-carbonyl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 157461232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).