N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide

C17H18N2O2S — CID 95305350

IUPACN-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)N[C@]3(C#N)CCSC3)oc12
InChIInChI=1S/C17H18N2O2S/c1-10-4-5-11(2)14-13(10)12(3)15(21-14)16(20)19-17(8-18)6-7-22-9-17/h4-5H,6-7,9H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyTUZYCDQADXDQLJ-KRWDZBQOSA-N
MW314.41 g/mol
LogP3.49
Rot. Bonds2

About N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide

N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide (PubChem CID 95305350) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
PubChem CID95305350
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC NameN-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
SMILESCc1ccc(C)c2c(C)c(C(=O)N[C@]3(C#N)CCSC3)oc12
InChIInChI=1S/C17H18N2O2S/c1-10-4-5-11(2)14-13(10)12(3)15(21-14)16(20)19-17(8-18)6-7-22-9-17/h4-5H,6-7,9H2,1-3H3,(H,19,20)/t17-/m0/s1
InChIKeyTUZYCDQADXDQLJ-KRWDZBQOSA-N
XLogP3.49
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(3R)-3-cyanothiolan-3-yl]-4-methylbenzamide
CID 96522685
N-[(1-hydroxycyclopentyl)methyl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide
CID 111331453
N-(3-cyanothiolan-3-yl)-2-fluoro-4-methylbenzamide
CID 79788302
N-[(3R)-3-cyanothiolan-3-yl]-2-(2,4-dimethylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 95263458
N-(3-cyanothiolan-3-yl)-2-methyl-3-pyridin-2-ylbenzamide
CID 75389234
N-(3-cyanothiolan-3-yl)-5-methyl-1-(4-methylphenyl)pyrazole-3-carboxamide
CID 75446744
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60512430
3,4,7-trimethyl-N-[3-(methylamino)propyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 119434168
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
N-(3-cyanothiolan-3-yl)-4-(ethylsulfanylmethyl)benzamide
CID 51088989
4-[[(3,4,7-trimethyl-1-benzofuran-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542813
2-bromo-4-chloro-N-(3-cyanothiolan-3-yl)benzamide
CID 103764911

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide (CID 95305350) is N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide is Cc1ccc(C)c2c(C)c(C(=O)N[C@]3(C#N)CCSC3)oc12.
What is the InChIKey of N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
The InChIKey is TUZYCDQADXDQLJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-10-4-5-11(2)14-13(10)12(3)15(21-14)16(20)19-17(8-18)6-7-22-9-17/h4-5H,6-7,9H2,1-3H3,(H,19,20)/t17-/m0/s1.
What are the key properties of N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide?
N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide has a molecular weight of 314.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-cyanothiolan-3-yl]-3,4,7-trimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 95305350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).