1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

C15H20BrNO3S — CID 61060372

IUPAC1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCc1cc(Br)cs1
InChIInChI=1S/C15H20BrNO3S/c16-11-7-12(21-10-11)9-17-13(18)8-15(14(19)20)5-3-1-2-4-6-15/h7,10H,1-6,8-9H2,(H,17,18)(H,19,20)
InChIKeyFBEUBBUCMASMQB-UHFFFAOYSA-N
MW374.30 g/mol
LogP3.94
Rot. Bonds5

About 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid

1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (PubChem CID 61060372) has the molecular formula C15H20BrNO3S and a molecular weight of 374.30 g/mol. Its IUPAC name is 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
PubChem CID61060372
Molecular FormulaC15H20BrNO3S
Molecular Weight374.30 g/mol
Exact Mass373.03
IUPAC Name1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
SMILESO=C(CC1(C(=O)O)CCCCCC1)NCc1cc(Br)cs1
InChIInChI=1S/C15H20BrNO3S/c16-11-7-12(21-10-11)9-17-13(18)8-15(14(19)20)5-3-1-2-4-6-15/h7,10H,1-6,8-9H2,(H,17,18)(H,19,20)
InChIKeyFBEUBBUCMASMQB-UHFFFAOYSA-N
XLogP3.94
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid (CID 61060372) is 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is O=C(CC1(C(=O)O)CCCCCC1)NCc1cc(Br)cs1.
What is the InChIKey of 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
The InChIKey is FBEUBBUCMASMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3S/c16-11-7-12(21-10-11)9-17-13(18)8-15(14(19)20)5-3-1-2-4-6-15/h7,10H,1-6,8-9H2,(H,17,18)(H,19,20).
What are the key properties of 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid?
1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid has a molecular weight of 374.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 61060372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).