6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid

C30H29N3O5S — CID 70114394

IUPAC6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NC(=O)N(C)c2ccccc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C30H29N3O5S/c1-33(17-7-4-3-5-8-17)30(37)32-22-9-6-10-23-19(22)14-24(39-23)25-18(16-11-12-16)13-20-26(28(25)38-2)31-15-21(27(20)34)29(35)36/h3-5,7-8,13-16,22H,6,9-12H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyRWLCHPOCCPAQHA-UHFFFAOYSA-N
MW543.65 g/mol
LogP6.06
Rot. Bonds6

About 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid

6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 70114394) has the molecular formula C30H29N3O5S and a molecular weight of 543.65 g/mol. Its IUPAC name is 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID70114394
Molecular FormulaC30H29N3O5S
Molecular Weight543.65 g/mol
Exact Mass543.18
IUPAC Name6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCCC3NC(=O)N(C)c2ccccc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C30H29N3O5S/c1-33(17-7-4-3-5-8-17)30(37)32-22-9-6-10-23-19(22)14-24(39-23)25-18(16-11-12-16)13-20-26(28(25)38-2)31-15-21(27(20)34)29(35)36/h3-5,7-8,13-16,22H,6,9-12H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)
InChIKeyRWLCHPOCCPAQHA-UHFFFAOYSA-N
XLogP6.06
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.65
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid (CID 70114394) is 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCCC3NC(=O)N(C)c2ccccc2)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is RWLCHPOCCPAQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O5S/c1-33(17-7-4-3-5-8-17)30(37)32-22-9-6-10-23-19(22)14-24(39-23)25-18(16-11-12-16)13-20-26(28(25)38-2)31-15-21(27(20)34)29(35)36/h3-5,7-8,13-16,22H,6,9-12H2,1-2H3,(H,31,34)(H,32,37)(H,35,36).
What are the key properties of 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 543.65 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-methoxy-7-[4-[[methyl(phenyl)carbamoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70114394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).