3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

C16H16ClNO3S2 — CID 122162017

IUPAC3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2sc(Cl)cc2C1
InChIInChI=1S/C16H16ClNO3S2/c17-15-10-12-11-18(8-6-14(12)22-15)16(19)7-9-23(20,21)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2
InChIKeyVNJQDWJWFZGRLY-UHFFFAOYSA-N
MW369.90 g/mol
LogP3.15
Rot. Bonds4

About 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one

3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (PubChem CID 122162017) has the molecular formula C16H16ClNO3S2 and a molecular weight of 369.90 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
PubChem CID122162017
Molecular FormulaC16H16ClNO3S2
Molecular Weight369.90 g/mol
Exact Mass369.03
IUPAC Name3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one
SMILESO=C(CCS(=O)(=O)c1ccccc1)N1CCc2sc(Cl)cc2C1
InChIInChI=1S/C16H16ClNO3S2/c17-15-10-12-11-18(8-6-14(12)22-15)16(19)7-9-23(20,21)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2
InChIKeyVNJQDWJWFZGRLY-UHFFFAOYSA-N
XLogP3.15
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.90
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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4-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)-N,N-dimethylbenzenesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one (CID 122162017) is 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is O=C(CCS(=O)(=O)c1ccccc1)N1CCc2sc(Cl)cc2C1.
What is the InChIKey of 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
The InChIKey is VNJQDWJWFZGRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S2/c17-15-10-12-11-18(8-6-14(12)22-15)16(19)7-9-23(20,21)13-4-2-1-3-5-13/h1-5,10H,6-9,11H2.
What are the key properties of 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one?
3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one has a molecular weight of 369.90 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-(2-chloro-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 122162017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).