2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C21H27N3O2S — CID 5199134

IUPAC2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1
InChIInChI=1S/C21H27N3O2S/c1-4-24(5-2)15-9-7-14(8-10-15)20(26)23-21-18(19(22)25)16-11-6-13(3)12-17(16)27-21/h7-10,13H,4-6,11-12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyQVHOOUXQMLHUDJ-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.07
Rot. Bonds6

About 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 5199134) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID5199134
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1
InChIInChI=1S/C21H27N3O2S/c1-4-24(5-2)15-9-7-14(8-10-15)20(26)23-21-18(19(22)25)16-11-6-13(3)12-17(16)27-21/h7-10,13H,4-6,11-12H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyQVHOOUXQMLHUDJ-UHFFFAOYSA-N
XLogP4.07
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

(6S)-2-[(4-chlorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 897131
2-[(4-hydroxybenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4115298
2-[(4-fluorobenzoyl)amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3783108
(6S)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325365
(6R)-2-[[4-(dimethylsulfamoyl)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2325366
2-N,5-N-bis(3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2,5-dicarboxamide
CID 4107125
6-methyl-2-[(3,4,5-triethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3148545
2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2850359
6-methyl-2-[(4-phenylmethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3283000
(6R)-2-[[4-(dimethylamino)benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474934
2-[(4-fluorobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4596701
(5R)-2-[(4-bromobenzoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6991863

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 5199134) is 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCC(C)C3)cc1.
What is the InChIKey of 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is QVHOOUXQMLHUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-4-24(5-2)15-9-7-14(8-10-15)20(26)23-21-18(19(22)25)16-11-6-13(3)12-17(16)27-21/h7-10,13H,4-6,11-12H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 385.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 5199134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).