(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

C21H23ClN2O4S — CID 95108760

IUPAC(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyQLUOSYDLJJFUAY-ZDUSSCGKSA-N
MW434.95 g/mol
LogP3.63
Rot. Bonds4

About (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide

(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (PubChem CID 95108760) has the molecular formula C21H23ClN2O4S and a molecular weight of 434.95 g/mol. Its IUPAC name is (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.

Molecular Properties

Compound Name(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
PubChem CID95108760
Molecular FormulaC21H23ClN2O4S
Molecular Weight434.95 g/mol
Exact Mass434.11
IUPAC Name(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
SMILESCOc1ccc(NC(=O)[C@H]2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1Cl
InChIInChI=1S/C21H23ClN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25)/t13-/m0/s1
InChIKeyQLUOSYDLJJFUAY-ZDUSSCGKSA-N
XLogP3.63
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.95
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide with MolForge

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Related Compounds

N-(3-fluoro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187884
(5S)-N-(3-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108774
N-(4-methoxyphenyl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187917
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
N-(2-chloro-4-fluorophenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187864
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108880
(5S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108643
(5S)-N-(2,5-dimethoxyphenyl)-2-(piperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95108992
(5R)-5-N-(3,4-dimethoxyphenyl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109010
N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187873
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587

Frequently Asked Questions

What is the IUPAC name of (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The IUPAC name of (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide (CID 95108760) is (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide.
What is the SMILES notation for (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The canonical SMILES for (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is COc1ccc(NC(=O)[C@H]2CCc3sc(C(=O)N4CCOCC4)cc3C2)cc1Cl.
What is the InChIKey of (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
The InChIKey is QLUOSYDLJJFUAY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23ClN2O4S/c1-27-17-4-3-15(12-16(17)22)23-20(25)13-2-5-18-14(10-13)11-19(29-18)21(26)24-6-8-28-9-7-24/h3-4,11-13H,2,5-10H2,1H3,(H,23,25)/t13-/m0/s1.
What are the key properties of (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide?
(5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide has a molecular weight of 434.95 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-N-(3-chloro-4-methoxyphenyl)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide is sourced from PubChem (CID 95108760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).