(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

C15H21ClN2OS2 — CID 97041092

IUPAC(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C15H21ClN2OS2/c16-14-5-4-13(21-14)15(19)18-8-3-9-20-11-12(18)10-17-6-1-2-7-17/h4-5,12H,1-3,6-11H2/t12-/m0/s1
InChIKeyLUPRMLRXTCZQLW-LBPRGKRZSA-N
MW344.93 g/mol
LogP3.44
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone

(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 97041092) has the molecular formula C15H21ClN2OS2 and a molecular weight of 344.93 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
PubChem CID97041092
Molecular FormulaC15H21ClN2OS2
Molecular Weight344.93 g/mol
Exact Mass344.08
IUPAC Name(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone
SMILESO=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCCC1
InChIInChI=1S/C15H21ClN2OS2/c16-14-5-4-13(21-14)15(19)18-8-3-9-20-11-12(18)10-17-6-1-2-7-17/h4-5,12H,1-3,6-11H2/t12-/m0/s1
InChIKeyLUPRMLRXTCZQLW-LBPRGKRZSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.93
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone 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 (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone (CID 97041092) is (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is O=C(c1ccc(Cl)s1)N1CCCSC[C@@H]1CN1CCCC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is LUPRMLRXTCZQLW-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21ClN2OS2/c16-14-5-4-13(21-14)15(19)18-8-3-9-20-11-12(18)10-17-6-1-2-7-17/h4-5,12H,1-3,6-11H2/t12-/m0/s1.
What are the key properties of (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone?
(5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 344.93 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[(3S)-3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 97041092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).