methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate

C26H32N4O4S2 — CID 167673789

IUPACmethyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(CC(=S)C[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C)n1
InChIInChI=1S/C26H32N4O4S2/c1-30-17(12-20(29-30)26(33)34-2)11-18(35)9-15-5-8-21-19(10-15)22(24(32)27-13-14-3-4-14)25(36-21)28-23(31)16-6-7-16/h12,14-16H,3-11,13H2,1-2H3,(H,27,32)(H,28,31)/t15-/m1/s1
InChIKeyUNDOBIMUMRPODW-OAHLLOKOSA-N
MW528.70 g/mol
LogP3.86
Rot. Bonds10

About methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate

methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate (PubChem CID 167673789) has the molecular formula C26H32N4O4S2 and a molecular weight of 528.70 g/mol. Its IUPAC name is methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate
PubChem CID167673789
Molecular FormulaC26H32N4O4S2
Molecular Weight528.70 g/mol
Exact Mass528.19
IUPAC Namemethyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate
SMILESCOC(=O)c1cc(CC(=S)C[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C)n1
InChIInChI=1S/C26H32N4O4S2/c1-30-17(12-20(29-30)26(33)34-2)11-18(35)9-15-5-8-21-19(10-15)22(24(32)27-13-14-3-4-14)25(36-21)28-23(31)16-6-7-16/h12,14-16H,3-11,13H2,1-2H3,(H,27,32)(H,28,31)/t15-/m1/s1
InChIKeyUNDOBIMUMRPODW-OAHLLOKOSA-N
XLogP3.86
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate with MolForge

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Related Compounds

(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[(1-methyl-3-propan-2-ylpyrazol-5-yl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278979
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[3-(difluoromethyl)-1-methylpyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696514
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[2-(2,2-diethoxyethylamino)-2-sulfanylideneethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167581869
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(trifluoromethoxy)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696286
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[1-methyl-3-(1,3-oxazol-2-yl)pyrazol-5-yl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 156696220
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-(2-methylpropanoylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278661
5-(cyanomethyl)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide;molecular hydrogen
CID 167628911
(5S)-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[[(5-methyl-1H-pyrazol-3-yl)amino]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 175152539
5-[[amino-(hydroxyamino)methylidene]amino]-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278617
methyl N'-[2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]carbamimidothioate
CID 146278892
2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-5-[3-(ethylamino)-5-(methoxymethyl)-1,2,4-triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278664
5-cyano-2-(cyclopropanecarbonylamino)-N-(cyclopropylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 146278420

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate?
The IUPAC name of methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate (CID 167673789) is methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate?
The canonical SMILES for methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate is COC(=O)c1cc(CC(=S)C[C@H]2CCc3sc(NC(=O)C4CC4)c(C(=O)NCC4CC4)c3C2)n(C)n1.
What is the InChIKey of methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate?
The InChIKey is UNDOBIMUMRPODW-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H32N4O4S2/c1-30-17(12-20(29-30)26(33)34-2)11-18(35)9-15-5-8-21-19(10-15)22(24(32)27-13-14-3-4-14)25(36-21)28-23(31)16-6-7-16/h12,14-16H,3-11,13H2,1-2H3,(H,27,32)(H,28,31)/t15-/m1/s1.
What are the key properties of methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate?
methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate has a molecular weight of 528.70 g/mol, XLogP of 3.86, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[(5S)-2-(cyclopropanecarbonylamino)-3-(cyclopropylmethylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-2-sulfanylidenepropyl]-1-methylpyrazole-3-carboxylate is sourced from PubChem (CID 167673789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).