methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate

C30H28N4O7S — CID 176920637

IUPACmethyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NC[C@@H](O)CO)ccc1-c1cc2c(cc1C(=O)Nc1ccc(CN)cc1)-c1sccc1CO2
InChIInChI=1S/C30H28N4O7S/c1-40-30(39)26-20(6-7-24(34-26)29(38)32-13-19(36)14-35)21-11-25-23(27-17(15-41-25)8-9-42-27)10-22(21)28(37)33-18-4-2-16(12-31)3-5-18/h2-11,19,35-36H,12-15,31H2,1H3,(H,32,38)(H,33,37)/t19-/m1/s1
InChIKeyVWUURBBPSBWKSE-LJQANCHMSA-N
MW588.64 g/mol
LogP2.95
Rot. Bonds9

About methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate

methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate (PubChem CID 176920637) has the molecular formula C30H28N4O7S and a molecular weight of 588.64 g/mol. Its IUPAC name is methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
PubChem CID176920637
Molecular FormulaC30H28N4O7S
Molecular Weight588.64 g/mol
Exact Mass588.17
IUPAC Namemethyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(=O)NC[C@@H](O)CO)ccc1-c1cc2c(cc1C(=O)Nc1ccc(CN)cc1)-c1sccc1CO2
InChIInChI=1S/C30H28N4O7S/c1-40-30(39)26-20(6-7-24(34-26)29(38)32-13-19(36)14-35)21-11-25-23(27-17(15-41-25)8-9-42-27)10-22(21)28(37)33-18-4-2-16(12-31)3-5-18/h2-11,19,35-36H,12-15,31H2,1H3,(H,32,38)(H,33,37)/t19-/m1/s1
InChIKeyVWUURBBPSBWKSE-LJQANCHMSA-N
XLogP2.95
TPSA173.10 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.64
LogP ≤ 52.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate with MolForge

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Related Compounds

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-[(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
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
methyl 3-(8-formyl-4H-thieno[3,2-c]chromen-7-yl)-6-(3-methylbutylcarbamoyl)pyridine-2-carboxylate
CID 176920451
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
CID 176920013
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
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
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
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
3-[9-[[4-(aminomethyl)-2,6-dimethylphenyl]carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(3-cyanobut-3-enylcarbamoyl)pyridine-2-carboxylic acid
CID 176920338
tert-butyl 5-[[7-[2-methoxycarbonyl-6-(propylcarbamoyl)-3-pyridinyl]-4H-thieno[3,4-c]chromene-8-carbonyl]amino]indole-1-carboxylate
CID 176920617

Frequently Asked Questions

What is the IUPAC name of methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate?
The IUPAC name of 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) is methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate is COC(=O)c1nc(C(=O)NC[C@@H](O)CO)ccc1-c1cc2c(cc1C(=O)Nc1ccc(CN)cc1)-c1sccc1CO2.
What is the InChIKey of methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate?
The InChIKey is VWUURBBPSBWKSE-LJQANCHMSA-N. The full InChI is InChI=1S/C30H28N4O7S/c1-40-30(39)26-20(6-7-24(34-26)29(38)32-13-19(36)14-35)21-11-25-23(27-17(15-41-25)8-9-42-27)10-22(21)28(37)33-18-4-2-16(12-31)3-5-18/h2-11,19,35-36H,12-15,31H2,1H3,(H,32,38)(H,33,37)/t19-/m1/s1.
What are the key properties of methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate?
methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate has a molecular weight of 588.64 g/mol, XLogP of 2.95, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[8-[[4-(aminomethyl)phenyl]carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-[[(2R)-2,3-dihydroxypropyl]carbamoyl]pyridine-2-carboxylate is sourced from PubChem (CID 176920637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).