2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

C15H19NO3S2 — CID 83136701

IUPAC2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(CC1CCSCC1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C15H19NO3S2/c17-12(8-9-4-6-20-7-5-9)16-14-13(15(18)19)10-2-1-3-11(10)21-14/h9H,1-8H2,(H,16,17)(H,18,19)
InChIKeyNNJZHYXEAJSHHH-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.41
Rot. Bonds4

About 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid

2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (PubChem CID 83136701) has the molecular formula C15H19NO3S2 and a molecular weight of 325.46 g/mol. Its IUPAC name is 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
PubChem CID83136701
Molecular FormulaC15H19NO3S2
Molecular Weight325.46 g/mol
Exact Mass325.08
IUPAC Name2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
SMILESO=C(CC1CCSCC1)Nc1sc2c(c1C(=O)O)CCC2
InChIInChI=1S/C15H19NO3S2/c17-12(8-9-4-6-20-7-5-9)16-14-13(15(18)19)10-2-1-3-11(10)21-14/h9H,1-8H2,(H,16,17)(H,18,19)
InChIKeyNNJZHYXEAJSHHH-UHFFFAOYSA-N
XLogP3.41
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid with MolForge

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Related Compounds

ethyl 2-[(2-cyclopentylacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 46094929
2-(3-methylbutanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 3603774
2-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 115949213
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28866070
2-(cyclohexylcarbamoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylic acid
CID 28860432
2-[[6-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-6-oxohexanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 4215488
2-(methylcarbamoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 15680160
2-[(6-oxopiperidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83192324
2-(phenylcarbamoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860251
2-[(5-oxopyrrolidine-3-carbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 83193161
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7222808
2-[[2-[tert-butyl(ethyl)amino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 28865703

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The IUPAC name of 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid (CID 83136701) is 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is O=C(CC1CCSCC1)Nc1sc2c(c1C(=O)O)CCC2.
What is the InChIKey of 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
The InChIKey is NNJZHYXEAJSHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S2/c17-12(8-9-4-6-20-7-5-9)16-14-13(15(18)19)10-2-1-3-11(10)21-14/h9H,1-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid?
2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid has a molecular weight of 325.46 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(thian-4-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid is sourced from PubChem (CID 83136701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).