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

C27H31N3O4S — CID 70114648

IUPAC6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC(NCC2CCCN2)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C27H31N3O4S/c1-34-26-23(18(14-4-5-14)11-19-24(26)30-13-20(25(19)31)27(32)33)22-10-15-9-16(6-7-21(15)35-22)29-12-17-3-2-8-28-17/h10-11,13-14,16-17,28-29H,2-9,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyUFNYIZPIMBWIFQ-UHFFFAOYSA-N
MW493.63 g/mol
LogP4.04
Rot. Bonds7

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

6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid (PubChem CID 70114648) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid
PubChem CID70114648
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid
SMILESCOc1c(-c2cc3c(s2)CCC(NCC2CCCN2)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12
InChIInChI=1S/C27H31N3O4S/c1-34-26-23(18(14-4-5-14)11-19-24(26)30-13-20(25(19)31)27(32)33)22-10-15-9-16(6-7-21(15)35-22)29-12-17-3-2-8-28-17/h10-11,13-14,16-17,28-29H,2-9,12H2,1H3,(H,30,31)(H,32,33)
InChIKeyUFNYIZPIMBWIFQ-UHFFFAOYSA-N
XLogP4.04
TPSA103.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid (CID 70114648) is 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid is COc1c(-c2cc3c(s2)CCC(NCC2CCCN2)C3)c(C2CC2)cc2c(=O)c(C(=O)O)c[nH]c12.
What is the InChIKey of 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid?
The InChIKey is UFNYIZPIMBWIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-34-26-23(18(14-4-5-14)11-19-24(26)30-13-20(25(19)31)27(32)33)22-10-15-9-16(6-7-21(15)35-22)29-12-17-3-2-8-28-17/h10-11,13-14,16-17,28-29H,2-9,12H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid?
6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid has a molecular weight of 493.63 g/mol, XLogP of 4.04, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-8-methoxy-4-oxo-7-[5-(pyrrolidin-2-ylmethylamino)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 70114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).