2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

C20H19ClN2O3S — CID 118158694

IUPAC2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2ccc(Cl)cn2)CCCC3)CCC1
InChIInChI=1S/C20H19ClN2O3S/c21-11-8-9-15(22-10-11)17-14-4-1-2-7-16(14)27-19(17)23-18(24)12-5-3-6-13(12)20(25)26/h8-10H,1-7H2,(H,23,24)(H,25,26)
InChIKeyRWJIBDISACIAOH-UHFFFAOYSA-N
MW402.90 g/mol
LogP4.85
Rot. Bonds4

About 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 118158694) has the molecular formula C20H19ClN2O3S and a molecular weight of 402.90 g/mol. Its IUPAC name is 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID118158694
Molecular FormulaC20H19ClN2O3S
Molecular Weight402.90 g/mol
Exact Mass402.08
IUPAC Name2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESO=C(O)C1=C(C(=O)Nc2sc3c(c2-c2ccc(Cl)cn2)CCCC3)CCC1
InChIInChI=1S/C20H19ClN2O3S/c21-11-8-9-15(22-10-11)17-14-4-1-2-7-16(14)27-19(17)23-18(24)12-5-3-6-13(12)20(25)26/h8-10H,1-7H2,(H,23,24)(H,25,26)
InChIKeyRWJIBDISACIAOH-UHFFFAOYSA-N
XLogP4.85
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.90
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 118158694) is 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is O=C(O)C1=C(C(=O)Nc2sc3c(c2-c2ccc(Cl)cn2)CCCC3)CCC1.
What is the InChIKey of 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is RWJIBDISACIAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3S/c21-11-8-9-15(22-10-11)17-14-4-1-2-7-16(14)27-19(17)23-18(24)12-5-3-6-13(12)20(25)26/h8-10H,1-7H2,(H,23,24)(H,25,26).
What are the key properties of 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 402.90 g/mol, XLogP of 4.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-chloro-2-pyridinyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 118158694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).