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

C21H17ClN2O2S — CID 3134270

IUPACN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1
InChIInChI=1S/C21H17ClN2O2S/c22-15-9-7-13(8-10-15)19(25)18-16-5-1-2-6-17(16)27-21(18)24-20(26)14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6H2,(H,24,26)
InChIKeySXVQPOKDBMQXIS-UHFFFAOYSA-N
MW396.90 g/mol
LogP5.16
Rot. Bonds4

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

N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 3134270) has the molecular formula C21H17ClN2O2S and a molecular weight of 396.90 g/mol. Its IUPAC name is N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID3134270
Molecular FormulaC21H17ClN2O2S
Molecular Weight396.90 g/mol
Exact Mass396.07
IUPAC NameN-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1
InChIInChI=1S/C21H17ClN2O2S/c22-15-9-7-13(8-10-15)19(25)18-16-5-1-2-6-17(16)27-21(18)24-20(26)14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6H2,(H,24,26)
InChIKeySXVQPOKDBMQXIS-UHFFFAOYSA-N
XLogP5.16
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.90
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 3134270) is N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)c1ccc(Cl)cc1)CCCC2)c1cccnc1.
What is the InChIKey of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is SXVQPOKDBMQXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O2S/c22-15-9-7-13(8-10-15)19(25)18-16-5-1-2-6-17(16)27-21(18)24-20(26)14-4-3-11-23-12-14/h3-4,7-12H,1-2,5-6H2,(H,24,26).
What are the key properties of N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 396.90 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorobenzoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 3134270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).