tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate

C36H34N4O7S — CID 176920617

IUPACtert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(ccn4C(=O)OC(C)(C)C)c2)-c2cscc2CO3)c(C(=O)OC)n1
InChIInChI=1S/C36H34N4O7S/c1-6-12-37-33(42)28-9-8-23(31(39-28)34(43)45-5)24-16-30-25(27-19-48-18-21(27)17-46-30)15-26(24)32(41)38-22-7-10-29-20(14-22)11-13-40(29)35(44)47-36(2,3)4/h7-11,13-16,18-19H,6,12,17H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyPJUGZAHVKMAOBP-UHFFFAOYSA-N
MW666.76 g/mol
LogP7.29
Rot. Bonds7

About tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate

tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate (PubChem CID 176920617) has the molecular formula C36H34N4O7S and a molecular weight of 666.76 g/mol. Its IUPAC name is tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
PubChem CID176920617
Molecular FormulaC36H34N4O7S
Molecular Weight666.76 g/mol
Exact Mass666.21
IUPAC Nametert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(ccn4C(=O)OC(C)(C)C)c2)-c2cscc2CO3)c(C(=O)OC)n1
InChIInChI=1S/C36H34N4O7S/c1-6-12-37-33(42)28-9-8-23(31(39-28)34(43)45-5)24-16-30-25(27-19-48-18-21(27)17-46-30)15-26(24)32(41)38-22-7-10-29-20(14-22)11-13-40(29)35(44)47-36(2,3)4/h7-11,13-16,18-19H,6,12,17H2,1-5H3,(H,37,42)(H,38,41)
InChIKeyPJUGZAHVKMAOBP-UHFFFAOYSA-N
XLogP7.29
TPSA137.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.76
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl 5-[[8-[2-methoxycarbonyl-4-(2-methylpropylcarbamoyl)phenyl]-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate
CID 176920581
tert-butyl 4-bromo-5-[[8-(2-methoxycarbonyl-6-methyl-3-pyridinyl)-4,5-dihydrothieno[3,2-d][1]benzoxepine-9-carbonyl]amino]indole-1-carboxylate;N-propylformamide
CID 176920174
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
CID 176920637
methanol;methyl 3-[9-[(4-bromo-1H-indol-5-yl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920125
methyl 3-[9-[[4-(2-methylprop-1-enyl)-1H-indol-5-yl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920432
2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920201
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
tert-butyl 5-anilinoindole-1-carboxylate
CID 121362687
tert-butyl 5-(4-methylanilino)indole-1-carboxylate
CID 131747950

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate (CID 176920617) is tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate is CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(ccn4C(=O)OC(C)(C)C)c2)-c2cscc2CO3)c(C(=O)OC)n1.
What is the InChIKey of tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate?
The InChIKey is PJUGZAHVKMAOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O7S/c1-6-12-37-33(42)28-9-8-23(31(39-28)34(43)45-5)24-16-30-25(27-19-48-18-21(27)17-46-30)15-26(24)32(41)38-22-7-10-29-20(14-22)11-13-40(29)35(44)47-36(2,3)4/h7-11,13-16,18-19H,6,12,17H2,1-5H3,(H,37,42)(H,38,41).
What are the key properties of tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate?
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate has a molecular weight of 666.76 g/mol, XLogP of 7.29, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate is sourced from PubChem (CID 176920617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).