(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H25N3O2S — CID 25325245

IUPAC(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1
InChIInChI=1S/C22H25N3O2S/c1-14-7-8-18-16(11-14)13-19(28-18)22(26)24-20(21-23-9-10-25(21)2)15-5-4-6-17(12-15)27-3/h4-6,9-10,12-14,20H,7-8,11H2,1-3H3,(H,24,26)/t14-,20+/m1/s1
InChIKeyLIYWJNHMVMDBCL-VLIAUNLRSA-N
MW395.53 g/mol
LogP4.13
Rot. Bonds5

About (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 25325245) has the molecular formula C22H25N3O2S and a molecular weight of 395.53 g/mol. Its IUPAC name is (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID25325245
Molecular FormulaC22H25N3O2S
Molecular Weight395.53 g/mol
Exact Mass395.17
IUPAC Name(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCOc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1
InChIInChI=1S/C22H25N3O2S/c1-14-7-8-18-16(11-14)13-19(28-18)22(26)24-20(21-23-9-10-25(21)2)15-5-4-6-17(12-15)27-3/h4-6,9-10,12-14,20H,7-8,11H2,1-3H3,(H,24,26)/t14-,20+/m1/s1
InChIKeyLIYWJNHMVMDBCL-VLIAUNLRSA-N
XLogP4.13
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625728
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24625813
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-methylcyclopropane-1-carboxamide
CID 51269204
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]cyclobutanecarboxamide
CID 51269183
3-acetamido-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 42923239
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]furan-2-carboxamide
CID 51269162
3-methoxy-N-[(1-methylimidazol-2-yl)-phenylmethyl]benzamide
CID 51259902
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-piperidin-1-ylbenzamide
CID 46971613
N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-phenylacetamide
CID 40720270
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-3-(methylsulfinylmethyl)benzamide
CID 134024613
N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-phenylbenzamide
CID 55453555
3-cyano-N-[(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014722

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 25325245) is (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is COc1cccc([C@H](NC(=O)c2cc3c(s2)CC[C@@H](C)C3)c2nccn2C)c1.
What is the InChIKey of (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is LIYWJNHMVMDBCL-VLIAUNLRSA-N. The full InChI is InChI=1S/C22H25N3O2S/c1-14-7-8-18-16(11-14)13-19(28-18)22(26)24-20(21-23-9-10-25(21)2)15-5-4-6-17(12-15)27-3/h4-6,9-10,12-14,20H,7-8,11H2,1-3H3,(H,24,26)/t14-,20+/m1/s1.
What are the key properties of (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
(5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 395.53 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(S)-(3-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25325245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).