2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H20N2O3S — CID 1074681

IUPAC2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H20N2O3S/c1-26-16-11-13-7-3-2-6-12(13)10-15(16)20(25)23-21-18(19(22)24)14-8-4-5-9-17(14)27-21/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,22,24)(H,23,25)
InChIKeySQLUBCIGDPEXAV-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.14
Rot. Bonds4

About 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1074681) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1074681
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC Name2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2
InChIInChI=1S/C21H20N2O3S/c1-26-16-11-13-7-3-2-6-12(13)10-15(16)20(25)23-21-18(19(22)24)14-8-4-5-9-17(14)27-21/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,22,24)(H,23,25)
InChIKeySQLUBCIGDPEXAV-UHFFFAOYSA-N
XLogP4.14
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1074681) is 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc2ccccc2cc1C(=O)Nc1sc2c(c1C(N)=O)CCCC2.
What is the InChIKey of 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SQLUBCIGDPEXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-26-16-11-13-7-3-2-6-12(13)10-15(16)20(25)23-21-18(19(22)24)14-8-4-5-9-17(14)27-21/h2-3,6-7,10-11H,4-5,8-9H2,1H3,(H2,22,24)(H,23,25).
What are the key properties of 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 380.47 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxynaphthalene-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1074681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).