4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide

C20H16ClN3O5S2 — CID 166330936

IUPAC4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O5S2/c21-14-4-1-12(2-5-14)19-15-8-10-30-17(15)7-9-23(19)20(25)13-3-6-18(31(22,28)29)16(11-13)24(26)27/h1-6,8,10-11,19H,7,9H2,(H2,22,28,29)
InChIKeyDEJYAHGDGYQTKC-UHFFFAOYSA-N
MW477.95 g/mol
LogP3.74
Rot. Bonds4

About 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide

4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide (PubChem CID 166330936) has the molecular formula C20H16ClN3O5S2 and a molecular weight of 477.95 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide
PubChem CID166330936
Molecular FormulaC20H16ClN3O5S2
Molecular Weight477.95 g/mol
Exact Mass477.02
IUPAC Name4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H16ClN3O5S2/c21-14-4-1-12(2-5-14)19-15-8-10-30-17(15)7-9-23(19)20(25)13-3-6-18(31(22,28)29)16(11-13)24(26)27/h1-6,8,10-11,19H,7,9H2,(H2,22,28,29)
InChIKeyDEJYAHGDGYQTKC-UHFFFAOYSA-N
XLogP3.74
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.95
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-chloro-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245771
(4-methoxy-3-nitrophenyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245823
[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-[4-(hydroxymethyl)phenyl]methanone
CID 101064481
(4-methoxy-3-nitrophenyl)-[4-[4-(trifluoromethoxy)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 59934252
[(4S)-4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-thiophen-2-ylmethanone
CID 6976183
(2-chloro-4-pyridinyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 46546069
(2-chloro-5-nitrophenyl)-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 55429519
(2-chloro-4-nitrophenyl)-[(4R)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245809
[4-(trifluoromethyl)phenyl]-[4-[4-(trifluoromethyl)phenyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 2739402
(4-methoxyphenyl)-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 5253149
N-[2-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-nitro-N-propylbenzamide
CID 3598077
(5,6-dichloro-3-pyridinyl)-[(4S)-4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methanone
CID 9245818

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide?
The IUPAC name of 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide (CID 166330936) is 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc(C(=O)N2CCc3sccc3C2c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide?
The InChIKey is DEJYAHGDGYQTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5S2/c21-14-4-1-12(2-5-14)19-15-8-10-30-17(15)7-9-23(19)20(25)13-3-6-18(31(22,28)29)16(11-13)24(26)27/h1-6,8,10-11,19H,7,9H2,(H2,22,28,29).
What are the key properties of 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide?
4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide has a molecular weight of 477.95 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 166330936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).