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

C14H17ClN2O3S — CID 122015135

IUPAC1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C14H17ClN2O3S/c15-12-6-9-10(2-1-3-11(9)21-12)16-14(20)17-5-4-8(7-17)13(18)19/h6,8,10H,1-5,7H2,(H,16,20)(H,18,19)
InChIKeySXAXQUCRVXAIFW-UHFFFAOYSA-N
MW328.82 g/mol
LogP2.89
Rot. Bonds2

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

1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 122015135) has the molecular formula C14H17ClN2O3S and a molecular weight of 328.82 g/mol. Its IUPAC name is 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID122015135
Molecular FormulaC14H17ClN2O3S
Molecular Weight328.82 g/mol
Exact Mass328.06
IUPAC Name1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)NC2CCCc3sc(Cl)cc32)C1
InChIInChI=1S/C14H17ClN2O3S/c15-12-6-9-10(2-1-3-11(9)21-12)16-14(20)17-5-4-8(7-17)13(18)19/h6,8,10H,1-5,7H2,(H,16,20)(H,18,19)
InChIKeySXAXQUCRVXAIFW-UHFFFAOYSA-N
XLogP2.89
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.82
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

1-[[3-(2-chlorophenyl)cyclobutyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015654
1-[[(1R)-5,7-difluoro-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122015773
3-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]propanamide
CID 82686064
1-[1-(cyclopentylcarbamoyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353705
2-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-N-methylacetamide
CID 82686960
1-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122003176
1-N-(4-chloro-2,3-dihydro-1H-inden-1-yl)pyrrolidine-1,3-dicarboxamide
CID 56819408
2-chloro-N-(3,5-dichlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophen-4-amine
CID 82686841
1-[[1-(3,4-dichlorophenyl)pyrrolidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122009300
4-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]butan-1-ol
CID 106840669
1-[[1-(2-chlorophenyl)piperidin-3-yl]carbamoyl]piperidine-3-carboxylic acid
CID 122003462
1-[(3-ethylcyclohexyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 64742360

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid (CID 122015135) is 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)NC2CCCc3sc(Cl)cc32)C1.
What is the InChIKey of 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is SXAXQUCRVXAIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3S/c15-12-6-9-10(2-1-3-11(9)21-12)16-14(20)17-5-4-8(7-17)13(18)19/h6,8,10H,1-5,7H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 328.82 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)carbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122015135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).