(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride

C15H23ClN2O2S — CID 120794901

IUPAC(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)sc2c1CCCC2.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-9-11-4-2-3-5-13(11)20-15(9)17-14(18)12-7-6-10(8-16)19-12;/h10,12H,2-8,16H2,1H3,(H,17,18);1H/t10-,12+;/m1./s1
InChIKeyCCIQCLNEZKWNAO-IYJPBCIQSA-N
MW330.88 g/mol
LogP2.80
Rot. Bonds3

About (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride (PubChem CID 120794901) has the molecular formula C15H23ClN2O2S and a molecular weight of 330.88 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
PubChem CID120794901
Molecular FormulaC15H23ClN2O2S
Molecular Weight330.88 g/mol
Exact Mass330.12
IUPAC Name(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride
SMILESCc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)sc2c1CCCC2.Cl
InChIInChI=1S/C15H22N2O2S.ClH/c1-9-11-4-2-3-5-13(11)20-15(9)17-14(18)12-7-6-10(8-16)19-12;/h10,12H,2-8,16H2,1H3,(H,17,18);1H/t10-,12+;/m1./s1
InChIKeyCCIQCLNEZKWNAO-IYJPBCIQSA-N
XLogP2.80
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.88
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120789309
(2S,5R)-5-(aminomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120783473
(2S,5R)-5-(aminomethyl)-N-(2,4-dimethyl-1,3-thiazol-5-yl)oxolane-2-carboxamide
CID 120795566
(2S,5R)-5-(aminomethyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)oxolane-2-carboxamide;hydrochloride
CID 120784117
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pyrrolidine-2-carboxamide
CID 119334902
2-(cyclopropylmethylamino)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 119803404
(2S,5R)-5-(aminomethyl)-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 120788522
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)piperidine-2-carboxamide
CID 119334886
4-amino-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 120563386
N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-sulfamoylpiperidine-4-carboxamide
CID 99812976
2-amino-2-methyl-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanamide;hydrochloride
CID 119803433
(2S,5R)-5-(aminomethyl)-N-(4-propan-2-ylphenyl)oxolane-2-carboxamide;hydrochloride
CID 120782887

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride (CID 120794901) is (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride is Cc1c(NC(=O)[C@@H]2CC[C@H](CN)O2)sc2c1CCCC2.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride?
The InChIKey is CCIQCLNEZKWNAO-IYJPBCIQSA-N. The full InChI is InChI=1S/C15H22N2O2S.ClH/c1-9-11-4-2-3-5-13(11)20-15(9)17-14(18)12-7-6-10(8-16)19-12;/h10,12H,2-8,16H2,1H3,(H,17,18);1H/t10-,12+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride has a molecular weight of 330.88 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-(3-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120794901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).