N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

C16H22N2O2S — CID 111428991

IUPACN-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCC(C)O)c(C)n1Cc1cccs1
InChIInChI=1S/C16H22N2O2S/c1-11-9-15(16(20)17-7-6-12(2)19)13(3)18(11)10-14-5-4-8-21-14/h4-5,8-9,12,19H,6-7,10H2,1-3H3,(H,17,20)
InChIKeyLQUPHSYQJWMSDK-UHFFFAOYSA-N
MW306.43 g/mol
LogP2.72
Rot. Bonds6

About N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide

N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (PubChem CID 111428991) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
PubChem CID111428991
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCC(C)O)c(C)n1Cc1cccs1
InChIInChI=1S/C16H22N2O2S/c1-11-9-15(16(20)17-7-6-12(2)19)13(3)18(11)10-14-5-4-8-21-14/h4-5,8-9,12,19H,6-7,10H2,1-3H3,(H,17,20)
InChIKeyLQUPHSYQJWMSDK-UHFFFAOYSA-N
XLogP2.72
TPSA54.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide (CID 111428991) is N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)NCCC(C)O)c(C)n1Cc1cccs1.
What is the InChIKey of N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
The InChIKey is LQUPHSYQJWMSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11-9-15(16(20)17-7-6-12(2)19)13(3)18(11)10-14-5-4-8-21-14/h4-5,8-9,12,19H,6-7,10H2,1-3H3,(H,17,20).
What are the key properties of N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide?
N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide has a molecular weight of 306.43 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxybutyl)-2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 111428991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).