2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

C21H23NO3S2 — CID 159742575

IUPAC2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCCC3)n1
InChIInChI=1S/C21H23NO3S2/c1-12-11-26-20(22-12)19-15-6-3-2-4-9-17(15)27-18(19)10-16(23)13-7-5-8-14(13)21(24)25/h11H,2-10H2,1H3,(H,24,25)
InChIKeyNCQJSVJIBNAGOA-UHFFFAOYSA-N
MW401.55 g/mol
LogP5.13
Rot. Bonds5

About 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid

2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (PubChem CID 159742575) has the molecular formula C21H23NO3S2 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
PubChem CID159742575
Molecular FormulaC21H23NO3S2
Molecular Weight401.55 g/mol
Exact Mass401.11
IUPAC Name2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid
SMILESCc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCCC3)n1
InChIInChI=1S/C21H23NO3S2/c1-12-11-26-20(22-12)19-15-6-3-2-4-9-17(15)27-18(19)10-16(23)13-7-5-8-14(13)21(24)25/h11H,2-10H2,1H3,(H,24,25)
InChIKeyNCQJSVJIBNAGOA-UHFFFAOYSA-N
XLogP5.13
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid (CID 159742575) is 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is Cc1csc(-c2c(CC(=O)C3=C(C(=O)O)CCC3)sc3c2CCCCC3)n1.
What is the InChIKey of 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
The InChIKey is NCQJSVJIBNAGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3S2/c1-12-11-26-20(22-12)19-15-6-3-2-4-9-17(15)27-18(19)10-16(23)13-7-5-8-14(13)21(24)25/h11H,2-10H2,1H3,(H,24,25).
What are the key properties of 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid?
2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid has a molecular weight of 401.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methyl-1,3-thiazol-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]acetyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 159742575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).