N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

C28H32N2O4S2 — CID 3979181

IUPACN-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C28H32N2O4S2/c1-4-21(2)30(36(32,33)19-16-22-8-6-5-7-9-22)20-27(31)29-17-14-26-25(15-18-35-26)28(29)23-10-12-24(34-3)13-11-23/h5-13,15-16,18-19,21,28H,4,14,17,20H2,1-3H3
InChIKeyMOQVRVWSCREDBP-UHFFFAOYSA-N
MW524.71 g/mol
LogP5.33
Rot. Bonds9

About N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide

N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (PubChem CID 3979181) has the molecular formula C28H32N2O4S2 and a molecular weight of 524.71 g/mol. Its IUPAC name is N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
PubChem CID3979181
Molecular FormulaC28H32N2O4S2
Molecular Weight524.71 g/mol
Exact Mass524.18
IUPAC NameN-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
SMILESCCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)C=Cc1ccccc1
InChIInChI=1S/C28H32N2O4S2/c1-4-21(2)30(36(32,33)19-16-22-8-6-5-7-9-22)20-27(31)29-17-14-26-25(15-18-35-26)28(29)23-10-12-24(34-3)13-11-23/h5-13,15-16,18-19,21,28H,4,14,17,20H2,1-3H3
InChIKeyMOQVRVWSCREDBP-UHFFFAOYSA-N
XLogP5.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 4553903
N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenyl-N-propan-2-ylethenesulfonamide
CID 4211816
N-tert-butyl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylbutanamide
CID 3891446
(E)-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-phenyl-N-propylprop-2-enamide
CID 6041032
N-[(2R)-butan-2-yl]-N-[2-[(4R)-4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-methylpropanamide
CID 7226428
N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]butanamide
CID 3607972
N-(3-methoxypropyl)-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
CID 5162496
N-butan-2-yl-2-fluoro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzamide
CID 3925230
N-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide
CID 4553905
N-butan-2-yl-4-methyl-N-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]benzenesulfonamide
CID 3924106
N-butan-2-yl-4-chloro-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-3-nitrobenzenesulfonamide
CID 4637330
1-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-phenylethanone
CID 3498352

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?
The IUPAC name of N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide (CID 3979181) is N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(OC)cc1)S(=O)(=O)C=Cc1ccccc1.
What is the InChIKey of N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?
The InChIKey is MOQVRVWSCREDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4S2/c1-4-21(2)30(36(32,33)19-16-22-8-6-5-7-9-22)20-27(31)29-17-14-26-25(15-18-35-26)28(29)23-10-12-24(34-3)13-11-23/h5-13,15-16,18-19,21,28H,4,14,17,20H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide?
N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide has a molecular weight of 524.71 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[2-[4-(4-methoxyphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-2-phenylethenesulfonamide is sourced from PubChem (CID 3979181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).