N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

C22H20N2O2S — CID 1206996

IUPACN-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1
InChIInChI=1S/C22H20N2O2S/c1-14-6-8-15(9-7-14)20(25)19-17-4-2-3-5-18(17)27-22(19)24-21(26)16-10-12-23-13-11-16/h6-13H,2-5H2,1H3,(H,24,26)
InChIKeyFDEQVSMQTOESII-UHFFFAOYSA-N
MW376.48 g/mol
LogP4.81
Rot. Bonds4

About N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (PubChem CID 1206996) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
PubChem CID1206996
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC NameN-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
SMILESCc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1
InChIInChI=1S/C22H20N2O2S/c1-14-6-8-15(9-7-14)20(25)19-17-4-2-3-5-18(17)27-22(19)24-21(26)16-10-12-23-13-11-16/h6-13H,2-5H2,1H3,(H,24,26)
InChIKeyFDEQVSMQTOESII-UHFFFAOYSA-N
XLogP4.81
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.48
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (CID 1206996) is N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is Cc1ccc(C(=O)c2c(NC(=O)c3ccncc3)sc3c2CCCC3)cc1.
What is the InChIKey of N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
The InChIKey is FDEQVSMQTOESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S/c1-14-6-8-15(9-7-14)20(25)19-17-4-2-3-5-18(17)27-22(19)24-21(26)16-10-12-23-13-11-16/h6-13H,2-5H2,1H3,(H,24,26).
What are the key properties of N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?
N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 376.48 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylbenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 1206996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).