1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine

C14H24N2O2S3 — CID 97105245

IUPAC1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCCc1ccc(S(=O)(=O)N2CCCSC[C@@H]2CN(C)C)s1
InChIInChI=1S/C14H24N2O2S3/c1-4-13-6-7-14(20-13)21(17,18)16-8-5-9-19-11-12(16)10-15(2)3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1
InChIKeyQASXWVKQCRACER-LBPRGKRZSA-N
MW348.56 g/mol
LogP2.37
Rot. Bonds5

About 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine

1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (PubChem CID 97105245) has the molecular formula C14H24N2O2S3 and a molecular weight of 348.56 g/mol. Its IUPAC name is 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
PubChem CID97105245
Molecular FormulaC14H24N2O2S3
Molecular Weight348.56 g/mol
Exact Mass348.10
IUPAC Name1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine
SMILESCCc1ccc(S(=O)(=O)N2CCCSC[C@@H]2CN(C)C)s1
InChIInChI=1S/C14H24N2O2S3/c1-4-13-6-7-14(20-13)21(17,18)16-8-5-9-19-11-12(16)10-15(2)3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1
InChIKeyQASXWVKQCRACER-LBPRGKRZSA-N
XLogP2.37
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.56
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine (CID 97105245) is 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is CCc1ccc(S(=O)(=O)N2CCCSC[C@@H]2CN(C)C)s1.
What is the InChIKey of 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is QASXWVKQCRACER-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H24N2O2S3/c1-4-13-6-7-14(20-13)21(17,18)16-8-5-9-19-11-12(16)10-15(2)3/h6-7,12H,4-5,8-11H2,1-3H3/t12-/m0/s1.
What are the key properties of 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine?
1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 348.56 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-(5-ethylthiophen-2-yl)sulfonyl-1,4-thiazepan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97105245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).