N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide

C18H22N2O3S — CID 111432977

IUPACN-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCCC(CO)NC(=O)Cc1ccc(NC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-14(11-21)19-17(22)10-13-5-7-15(8-6-13)20-18(23)16-9-4-12(2)24-16/h4-9,14,21H,3,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyLXFGFHIZUHEFFP-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.74
Rot. Bonds7

About N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide

N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide (PubChem CID 111432977) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide
PubChem CID111432977
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide
SMILESCCC(CO)NC(=O)Cc1ccc(NC(=O)c2ccc(C)s2)cc1
InChIInChI=1S/C18H22N2O3S/c1-3-14(11-21)19-17(22)10-13-5-7-15(8-6-13)20-18(23)16-9-4-12(2)24-16/h4-9,14,21H,3,10-11H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyLXFGFHIZUHEFFP-UHFFFAOYSA-N
XLogP2.74
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide (CID 111432977) is N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide is CCC(CO)NC(=O)Cc1ccc(NC(=O)c2ccc(C)s2)cc1.
What is the InChIKey of N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide?
The InChIKey is LXFGFHIZUHEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-3-14(11-21)19-17(22)10-13-5-7-15(8-6-13)20-18(23)16-9-4-12(2)24-16/h4-9,14,21H,3,10-11H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide?
N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide has a molecular weight of 346.45 g/mol, XLogP of 2.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(1-hydroxybutan-2-ylamino)-2-oxoethyl]phenyl]-5-methylthiophene-2-carboxamide is sourced from PubChem (CID 111432977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).