2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide

C20H22N2O2S — CID 99814194

IUPAC2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)[C@H]2C[C@H]2C2CCC2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-11-16(13-6-3-2-4-7-13)17(18(21)23)20(25-11)22-19(24)15-10-14(15)12-8-5-9-12/h2-4,6-7,12,14-15H,5,8-10H2,1H3,(H2,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyNTVGERYCYLCOAN-GJZGRUSLSA-N
MW354.48 g/mol
LogP4.20
Rot. Bonds5

About 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide

2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide (PubChem CID 99814194) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
PubChem CID99814194
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide
SMILESCc1sc(NC(=O)[C@H]2C[C@H]2C2CCC2)c(C(N)=O)c1-c1ccccc1
InChIInChI=1S/C20H22N2O2S/c1-11-16(13-6-3-2-4-7-13)17(18(21)23)20(25-11)22-19(24)15-10-14(15)12-8-5-9-12/h2-4,6-7,12,14-15H,5,8-10H2,1H3,(H2,21,23)(H,22,24)/t14-,15-/m0/s1
InChIKeyNTVGERYCYLCOAN-GJZGRUSLSA-N
XLogP4.20
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2S)-2-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 995599
(1R,6R)-6-[(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1312305
cis-(1R,2S)-2-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 27522314
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)oxolane-2-carboxamide
CID 2970640
(1R,6R)-6-[[3-carbamoyl-5-methyl-4-(4-methylphenyl)thiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27522173
trans-(1R,2R)-2-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 994600
6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 17377975
N-(3-carbamoyl-5-methyl-4-phenylthiophen-2-yl)-2-methylfuran-3-carboxamide
CID 1245726
(1S,6R)-6-[[3-carbamoyl-4-(4-ethylphenyl)-5-methylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 27524790
3-[[3-carbamoyl-5-methyl-4-(4-propan-2-ylphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4657018
2-[(5-bromothiophene-2-carbonyl)amino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55572335
2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-5-methyl-4-phenylthiophene-3-carboxamide
CID 55571886

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The IUPAC name of 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide (CID 99814194) is 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide.
What is the SMILES notation for 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The canonical SMILES for 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide is Cc1sc(NC(=O)[C@H]2C[C@H]2C2CCC2)c(C(N)=O)c1-c1ccccc1.
What is the InChIKey of 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
The InChIKey is NTVGERYCYLCOAN-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-11-16(13-6-3-2-4-7-13)17(18(21)23)20(25-11)22-19(24)15-10-14(15)12-8-5-9-12/h2-4,6-7,12,14-15H,5,8-10H2,1H3,(H2,21,23)(H,22,24)/t14-,15-/m0/s1.
What are the key properties of 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide?
2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide has a molecular weight of 354.48 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2S)-2-cyclobutylcyclopropanecarbonyl]amino]-5-methyl-4-phenylthiophene-3-carboxamide is sourced from PubChem (CID 99814194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).