methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

C32H29N3O6S — CID 176920013

IUPACmethyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccccc2C(C)=O)-c2sccc2CCO3)c(C(=O)OC)n1
InChIInChI=1S/C32H29N3O6S/c1-4-13-33-31(38)26-10-9-21(28(34-26)32(39)40-3)22-17-27-24(29-19(11-14-41-27)12-15-42-29)16-23(22)30(37)35-25-8-6-5-7-20(25)18(2)36/h5-10,12,15-17H,4,11,13-14H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyBGFPVGQTIZZPDO-UHFFFAOYSA-N
MW583.67 g/mol
LogP5.79
Rot. Bonds8

About methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate

methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (PubChem CID 176920013) has the molecular formula C32H29N3O6S and a molecular weight of 583.67 g/mol. Its IUPAC name is methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
PubChem CID176920013
Molecular FormulaC32H29N3O6S
Molecular Weight583.67 g/mol
Exact Mass583.18
IUPAC Namemethyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate
SMILESCCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccccc2C(C)=O)-c2sccc2CCO3)c(C(=O)OC)n1
InChIInChI=1S/C32H29N3O6S/c1-4-13-33-31(38)26-10-9-21(28(34-26)32(39)40-3)22-17-27-24(29-19(11-14-41-27)12-15-42-29)16-23(22)30(37)35-25-8-6-5-7-20(25)18(2)36/h5-10,12,15-17H,4,11,13-14H2,1-3H3,(H,33,38)(H,35,37)
InChIKeyBGFPVGQTIZZPDO-UHFFFAOYSA-N
XLogP5.79
TPSA123.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.67
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate with MolForge

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Related Compounds

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
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
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
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
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
3-[8-[(4-carbamoylphenyl)carbamoyl]-4H-thieno[3,2-c]chromen-7-yl]-6-(2-methylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 176920674
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
3-[(5S)-9-[[4-(aminomethyl)-2-methylphenyl]carbamoyl]-5-methyl-2,3,4,5-tetrahydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylic acid
CID 176920668
methyl 3-[[2-(methylamino)benzoyl]amino]thiophene-2-carboxylate
CID 61376688

Frequently Asked Questions

What is the IUPAC name of methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The IUPAC name of methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate (CID 176920013) is methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is CCCNC(=O)c1ccc(-c2cc3c(cc2C(=O)Nc2ccccc2C(C)=O)-c2sccc2CCO3)c(C(=O)OC)n1.
What is the InChIKey of methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
The InChIKey is BGFPVGQTIZZPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O6S/c1-4-13-33-31(38)26-10-9-21(28(34-26)32(39)40-3)22-17-27-24(29-19(11-14-41-27)12-15-42-29)16-23(22)30(37)35-25-8-6-5-7-20(25)18(2)36/h5-10,12,15-17H,4,11,13-14H2,1-3H3,(H,33,38)(H,35,37).
What are the key properties of methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate?
methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate has a molecular weight of 583.67 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[9-[(2-acetylphenyl)carbamoyl]-4,5-dihydrothieno[3,2-d][1]benzoxepin-8-yl]-6-(propylcarbamoyl)pyridine-2-carboxylate is sourced from PubChem (CID 176920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).