trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

C17H20N2O3S — CID 2146215

IUPACtrans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H20N2O3S/c18-9-13-10-5-3-4-8-14(10)23-16(13)19-15(20)11-6-1-2-7-12(11)17(21)22/h11-12H,1-8H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyYIGOKRMCEPRFIQ-RYUDHWBXSA-N
MW332.43 g/mol
LogP3.33
Rot. Bonds3

About trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid

trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 2146215) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID2146215
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Nametrans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
SMILESN#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2
InChIInChI=1S/C17H20N2O3S/c18-9-13-10-5-3-4-8-14(10)23-16(13)19-15(20)11-6-1-2-7-12(11)17(21)22/h11-12H,1-8H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1
InChIKeyYIGOKRMCEPRFIQ-RYUDHWBXSA-N
XLogP3.33
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60792196
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
trans-(1S,2S)-2-[[(6R)-3-cyano-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 1222680
cis-(1S,2R)-2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 40532486
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
(1S,6R)-4-chloro-6-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7310258
(1R,6R)-4-chloro-6-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1071975
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
trans-(1R,2R)-2-[(3-carbamoyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 40558883
(1S,2S,3S,4S)-3-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98293032
(1S,4R)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)bicyclo[2.2.1]heptane-2-carboxamide
CID 44725140

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid (CID 2146215) is trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is N#Cc1c(NC(=O)[C@H]2CCCC[C@@H]2C(=O)O)sc2c1CCCC2.
What is the InChIKey of trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is YIGOKRMCEPRFIQ-RYUDHWBXSA-N. The full InChI is InChI=1S/C17H20N2O3S/c18-9-13-10-5-3-4-8-14(10)23-16(13)19-15(20)11-6-1-2-7-12(11)17(21)22/h11-12H,1-8H2,(H,19,20)(H,21,22)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.43 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2146215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).