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

C20H23N3O3S — CID 138994895

IUPACN-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CCC(CO)C1)CCCC2)c1cccnc1
InChIInChI=1S/C20H23N3O3S/c24-12-13-7-9-23(11-13)20(26)17-15-5-1-2-6-16(15)27-19(17)22-18(25)14-4-3-8-21-10-14/h3-4,8,10,13,24H,1-2,5-7,9,11-12H2,(H,22,25)
InChIKeyPZXYXEIZRAWOMB-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.73
Rot. Bonds4

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

N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 138994895) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
PubChem CID138994895
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC NameN-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
SMILESO=C(Nc1sc2c(c1C(=O)N1CCC(CO)C1)CCCC2)c1cccnc1
InChIInChI=1S/C20H23N3O3S/c24-12-13-7-9-23(11-13)20(26)17-15-5-1-2-6-16(15)27-19(17)22-18(25)14-4-3-8-21-10-14/h3-4,8,10,13,24H,1-2,5-7,9,11-12H2,(H,22,25)
InChIKeyPZXYXEIZRAWOMB-UHFFFAOYSA-N
XLogP2.73
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 138994895) is N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is O=C(Nc1sc2c(c1C(=O)N1CCC(CO)C1)CCCC2)c1cccnc1.
What is the InChIKey of N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
The InChIKey is PZXYXEIZRAWOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c24-12-13-7-9-23(11-13)20(26)17-15-5-1-2-6-16(15)27-19(17)22-18(25)14-4-3-8-21-10-14/h3-4,8,10,13,24H,1-2,5-7,9,11-12H2,(H,22,25).
What are the key properties of N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide?
N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138994895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).