N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H20N2O3S2 — CID 1350745

IUPACN-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H20N2O3S2/c1-26-14-10-8-13(9-11-14)22-20(25)18-15-5-2-3-6-16(15)28-21(18)23-19(24)17-7-4-12-27-17/h4,7-12H,2-3,5-6H2,1H3,(H,22,25)(H,23,24)
InChIKeyPBXNQYHPZXPXJF-UHFFFAOYSA-N
MW412.54 g/mol
LogP5.20
Rot. Bonds5

About N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1350745) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1350745
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC NameN-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1
InChIInChI=1S/C21H20N2O3S2/c1-26-14-10-8-13(9-11-14)22-20(25)18-15-5-2-3-6-16(15)28-21(18)23-19(24)17-7-4-12-27-17/h4,7-12H,2-3,5-6H2,1H3,(H,22,25)(H,23,24)
InChIKeyPBXNQYHPZXPXJF-UHFFFAOYSA-N
XLogP5.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1350745) is N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3cccs3)sc3c2CCCC3)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PBXNQYHPZXPXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-26-14-10-8-13(9-11-14)22-20(25)18-15-5-2-3-6-16(15)28-21(18)23-19(24)17-7-4-12-27-17/h4,7-12H,2-3,5-6H2,1H3,(H,22,25)(H,23,24).
What are the key properties of N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-(thiophene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1350745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).