(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide

C17H20N2O3S — CID 100635966

IUPAC(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1
InChIInChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1
InChIKeyKDGRYLKVHNXPCR-KRWDZBQOSA-N
MW332.43 g/mol
LogP2.56
Rot. Bonds3

About (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide

(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide (PubChem CID 100635966) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
PubChem CID100635966
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1
InChIInChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1
InChIKeyKDGRYLKVHNXPCR-KRWDZBQOSA-N
XLogP2.56
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120808297
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120808296
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 124611699
1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpiperidin-4-one
CID 126789375
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545231
(3-amino-6-methoxy-1-benzothiophen-2-yl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103358748
4-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)morpholine-2-carboxylic acid
CID 119239356
[3-(diethylamino)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 126783787
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-methylsulfonylpiperidin-1-yl)methanone
CID 136531563
(6-methoxy-3-methyl-1-benzothiophen-2-yl)-piperidin-1-ylmethanone
CID 177382285
1-(2-amino-5-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115413223
(5-methoxy-3-methyl-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997914

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide (CID 100635966) is (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide is COc1ccc2sc(C(=O)N3CC[C@](C)(C(N)=O)C3)c(C)c2c1.
What is the InChIKey of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
The InChIKey is KDGRYLKVHNXPCR-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-10-12-8-11(22-3)4-5-13(12)23-14(10)15(20)19-7-6-17(2,9-19)16(18)21/h4-5,8H,6-7,9H2,1-3H3,(H2,18,21)/t17-/m0/s1.
What are the key properties of (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide?
(3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide has a molecular weight of 332.43 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-methoxy-3-methyl-1-benzothiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 100635966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).