methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

C33H27N5O5S — CID 176920240

IUPACmethyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(N)nccc3c1)-c1sccc1CO2
InChIInChI=1S/C33H27N5O5S/c1-42-33(41)28-22(6-7-26(38-28)32(40)36-15-17-2-3-17)23-14-27-25(29-19(16-43-27)9-11-44-29)13-24(23)31(39)37-20-4-5-21-18(12-20)8-10-35-30(21)34/h4-14,17H,2-3,15-16H2,1H3,(H2,34,35)(H,36,40)(H,37,39)
InChIKeyRCZUOSJWBXHJRX-UHFFFAOYSA-N
MW605.68 g/mol
LogP5.68
Rot. Bonds7

About methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate

methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920240) has the molecular formula C33H27N5O5S and a molecular weight of 605.68 g/mol. Its IUPAC name is methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
PubChem CID176920240
Molecular FormulaC33H27N5O5S
Molecular Weight605.68 g/mol
Exact Mass605.17
IUPAC Namemethyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(N)nccc3c1)-c1sccc1CO2
InChIInChI=1S/C33H27N5O5S/c1-42-33(41)28-22(6-7-26(38-28)32(40)36-15-17-2-3-17)23-14-27-25(29-19(16-43-27)9-11-44-29)13-24(23)31(39)37-20-4-5-21-18(12-20)8-10-35-30(21)34/h4-14,17H,2-3,15-16H2,1H3,(H2,34,35)(H,36,40)(H,37,39)
InChIKeyRCZUOSJWBXHJRX-UHFFFAOYSA-N
XLogP5.68
TPSA145.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
ethane;methyl 3-[9-[[4-(aminomethyl)phenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(4-hydroxybutylcarbamoyl)pyridine-2-carboxylate
CID 176920268
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
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
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
3-[8-[(2-amino-3H-benzimidazol-5-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylic acid
CID 176920216
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
2-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,4-c]chromen-7-yl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 176920201
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
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(but-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920489

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate (CID 176920240) is methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is COC(=O)c1nc(C(=O)NCC2CC2)ccc1-c1cc2c(cc1C(=O)Nc1ccc3c(N)nccc3c1)-c1sccc1CO2.
What is the InChIKey of methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is RCZUOSJWBXHJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O5S/c1-42-33(41)28-22(6-7-26(38-28)32(40)36-15-17-2-3-17)23-14-27-25(29-19(16-43-27)9-11-44-29)13-24(23)31(39)37-20-4-5-21-18(12-20)8-10-35-30(21)34/h4-14,17H,2-3,15-16H2,1H3,(H2,34,35)(H,36,40)(H,37,39).
What are the key properties of methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 605.68 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[(1-aminoisoquinolin-6-yl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(cyclopropylmethylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).