(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide

C19H22N2O2S — CID 167769258

IUPAC(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCO[C@@H]2c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O2S/c1-12-14-6-2-3-7-16(14)24-19(12)21-18(22)15-8-10-23-17(15)13-5-4-9-20-11-13/h4-5,9,11,15,17H,2-3,6-8,10H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyHBMWYTHQFBBJIE-DOTOQJQBSA-N
MW342.46 g/mol
LogP4.05
Rot. Bonds3

About (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide

(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide (PubChem CID 167769258) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide
PubChem CID167769258
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Name(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide
SMILESCc1c(NC(=O)[C@H]2CCO[C@@H]2c2cccnc2)sc2c1CCCC2
InChIInChI=1S/C19H22N2O2S/c1-12-14-6-2-3-7-16(14)24-19(12)21-18(22)15-8-10-23-17(15)13-5-4-9-20-11-13/h4-5,9,11,15,17H,2-3,6-8,10H2,1H3,(H,21,22)/t15-,17+/m0/s1
InChIKeyHBMWYTHQFBBJIE-DOTOQJQBSA-N
XLogP4.05
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-N-(5-cyclopropyl-1H-imidazol-2-yl)-2-pyridin-3-yloxolane-3-carboxamide
CID 126810137
(2S,3S)-2-pyridin-3-yl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-ylmethyl)oxolane-3-carboxamide
CID 126804864
N-[(2R,3S)-2-pyridin-3-yloxolan-3-yl]oxane-2-carboxamide
CID 127265241
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide
CID 119334902
(2S,3S)-N-[[1-(cyclobutylmethyl)pyrazol-4-yl]methyl]-2-pyridin-3-yloxolane-3-carboxamide
CID 136587140
2-acetamido-N-pyridin-3-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 23988053
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-2-carboxamide
CID 119334886
N-[3-(cyclopentylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
CID 17172854
(1S,2R,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742095
(1R,2S,3S,4S)-3-[[3-(pyridin-3-ylmethylcarbamoyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 28977514
N-[3-[(4-methylpiperidin-1-yl)-pyridin-3-ylmethyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 3303776
(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120794901

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide?
The IUPAC name of (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide (CID 167769258) is (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide is Cc1c(NC(=O)[C@H]2CCO[C@@H]2c2cccnc2)sc2c1CCCC2.
What is the InChIKey of (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide?
The InChIKey is HBMWYTHQFBBJIE-DOTOQJQBSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-12-14-6-2-3-7-16(14)24-19(12)21-18(22)15-8-10-23-17(15)13-5-4-9-20-11-13/h4-5,9,11,15,17H,2-3,6-8,10H2,1H3,(H,21,22)/t15-,17+/m0/s1.
What are the key properties of (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide?
(2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide has a molecular weight of 342.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-3-yloxolane-3-carboxamide is sourced from PubChem (CID 167769258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).