N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

C15H19NO3S — CID 104630064

IUPACN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C15H19NO3S/c1-3-15(8-17,9-18)16-14(19)13-10(2)11-6-4-5-7-12(11)20-13/h4-7,17-18H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyMTCDMZPCCQIGCU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.07
Rot. Bonds5

About N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide

N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 104630064) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID104630064
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC NameN-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1sc2ccccc2c1C
InChIInChI=1S/C15H19NO3S/c1-3-15(8-17,9-18)16-14(19)13-10(2)11-6-4-5-7-12(11)20-13/h4-7,17-18H,3,8-9H2,1-2H3,(H,16,19)
InChIKeyMTCDMZPCCQIGCU-UHFFFAOYSA-N
XLogP2.07
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-1-benzothiophene-2-carboxamide
CID 107844908
3-[[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]methyl]-1-benzothiophene-2-carboxylic acid
CID 107866365
3-chloro-N-(2-methylbutan-2-yl)-1-benzothiophene-2-carboxamide
CID 977596
3-methyl-N-[3-(methylamino)-3-oxopropyl]-1-benzothiophene-2-carboxamide
CID 47068455
(2R)-3,3-dimethyl-2-[(3-methyl-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 103926754
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 29410627
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 103801431
N'-(4-ethoxybenzoyl)-3-methyl-1-benzothiophene-2-carbohydrazide
CID 9086470
N-[3-(hydroxymethyl)pentan-3-yl]benzamide
CID 55209778
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 31115481
N-(furan-2-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8868004

Frequently Asked Questions

What is the IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide (CID 104630064) is N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is CCC(CO)(CO)NC(=O)c1sc2ccccc2c1C.
What is the InChIKey of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MTCDMZPCCQIGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-3-15(8-17,9-18)16-14(19)13-10(2)11-6-4-5-7-12(11)20-13/h4-7,17-18H,3,8-9H2,1-2H3,(H,16,19).
What are the key properties of N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide?
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 293.39 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 104630064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).