2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

C33H28N4O5S — CID 176920201

IUPAC2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(N)nccc4c2)-c2cscc2CO3)c(C(=O)O)c1
InChIInChI=1S/C33H28N4O5S/c1-17(2)13-36-31(38)19-3-5-23(27(10-19)33(40)41)24-12-29-25(28-16-43-15-20(28)14-42-29)11-26(24)32(39)37-21-4-6-22-18(9-21)7-8-35-30(22)34/h3-12,15-17H,13-14H2,1-2H3,(H2,34,35)(H,36,38)(H,37,39)(H,40,41)
InChIKeyJLQJJBRABSMZQP-UHFFFAOYSA-N
MW592.68 g/mol
LogP6.44
Rot. Bonds7

About 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid

2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (PubChem CID 176920201) has the molecular formula C33H28N4O5S and a molecular weight of 592.68 g/mol. Its IUPAC name is 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
PubChem CID176920201
Molecular FormulaC33H28N4O5S
Molecular Weight592.68 g/mol
Exact Mass592.18
IUPAC Name2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
SMILESCC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(N)nccc4c2)-c2cscc2CO3)c(C(=O)O)c1
InChIInChI=1S/C33H28N4O5S/c1-17(2)13-36-31(38)19-3-5-23(27(10-19)33(40)41)24-12-29-25(28-16-43-15-20(28)14-42-29)11-26(24)32(39)37-21-4-6-22-18(9-21)7-8-35-30(22)34/h3-12,15-17H,13-14H2,1-2H3,(H2,34,35)(H,36,38)(H,37,39)(H,40,41)
InChIKeyJLQJJBRABSMZQP-UHFFFAOYSA-N
XLogP6.44
TPSA143.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920690
2-[10-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920638
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
CID 176920240
2-[5-[(4-carbamimidoylphenyl)carbamoyl]-1,3-benzodioxol-4-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 22336134
2-[2-[[4-(aminomethyl)phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid;hydrochloride
CID 11386111
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
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-N-(2-methylpropyl)benzene-1,4-dicarboxamide
CID 109043993
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-phenylmethoxyphenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 20631503
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617
2-[2-[(4-carbamimidoylphenyl)carbamoyl]-4-(3-methylbut-2-enyl)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44592560
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-carbamoylpyridine-2-carboxylic acid;ethane
CID 176920206

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The IUPAC name of 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid (CID 176920201) is 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The canonical SMILES for 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is CC(C)CNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccc4c(N)nccc4c2)-c2cscc2CO3)c(C(=O)O)c1.
What is the InChIKey of 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
The InChIKey is JLQJJBRABSMZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N4O5S/c1-17(2)13-36-31(38)19-3-5-23(27(10-19)33(40)41)24-12-29-25(28-16-43-15-20(28)14-42-29)11-26(24)32(39)37-21-4-6-22-18(9-21)7-8-35-30(22)34/h3-12,15-17H,13-14H2,1-2H3,(H2,34,35)(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid?
2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid has a molecular weight of 592.68 g/mol, XLogP of 6.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid is sourced from PubChem (CID 176920201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).