N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

C14H21NO2S — CID 43391481

IUPACN-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H21NO2S/c1-14(2,9-16)15-13(17)12-8-10-6-4-3-5-7-11(10)18-12/h8,16H,3-7,9H2,1-2H3,(H,15,17)
InChIKeyZPMLLZPNHPZPSE-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.52
Rot. Bonds3

About N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide

N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (PubChem CID 43391481) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
PubChem CID43391481
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC NameN-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
SMILESCC(C)(CO)NC(=O)c1cc2c(s1)CCCCC2
InChIInChI=1S/C14H21NO2S/c1-14(2,9-16)15-13(17)12-8-10-6-4-3-5-7-11(10)18-12/h8,16H,3-7,9H2,1-2H3,(H,15,17)
InChIKeyZPMLLZPNHPZPSE-UHFFFAOYSA-N
XLogP2.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1-hydroxy-2-methylpropan-2-yl)-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 43390537
N-[3-(chloromethyl)pentan-3-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 114304496
N-(1-amino-2,3-dimethylbutan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 81487088
N-(1-amino-2-cyclopropylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide;hydrochloride
CID 119573224
N'-acetyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carbohydrazide
CID 43004091
N-[3-(aminomethyl)pentan-3-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119571835
N-(2-hydroxyethyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 43389911
methyl 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 3506281
tert-butyl N-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carbonylamino)carbamate
CID 71944256
N-(4-hydroxybutan-2-yl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 81047317
N-[(2R)-1-hydroxypropan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 79027802
N-[(2R)-3,3-dimethylbutan-2-yl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 1247016

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The IUPAC name of N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide (CID 43391481) is N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The canonical SMILES for N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is CC(C)(CO)NC(=O)c1cc2c(s1)CCCCC2.
What is the InChIKey of N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
The InChIKey is ZPMLLZPNHPZPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-14(2,9-16)15-13(17)12-8-10-6-4-3-5-7-11(10)18-12/h8,16H,3-7,9H2,1-2H3,(H,15,17).
What are the key properties of N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide?
N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide has a molecular weight of 267.39 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-2-methylpropan-2-yl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide is sourced from PubChem (CID 43391481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).