2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C22H29N3O2S — CID 7475114

IUPAC2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCCC3)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-25(5-2)16-13-11-15(12-14-16)20(26)24-22-19(21(27)23-3)17-9-7-6-8-10-18(17)28-22/h11-14H,4-10H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySRRWHURXGKQQJL-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.48
Rot. Bonds6

About 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 7475114) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID7475114
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCCC3)cc1
InChIInChI=1S/C22H29N3O2S/c1-4-25(5-2)16-13-11-15(12-14-16)20(26)24-22-19(21(27)23-3)17-9-7-6-8-10-18(17)28-22/h11-14H,4-10H2,1-3H3,(H,23,27)(H,24,26)
InChIKeySRRWHURXGKQQJL-UHFFFAOYSA-N
XLogP4.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

2-[(4-ethoxybenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7475029
N-methyl-2-[(4-propan-2-yloxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1157522
2-[[4-[ethyl(phenyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27638618
2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27621305
methyl 2-[[4-[(3-methoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3374203
N-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16825443
2-[[4-[bis(2-methylpropyl)sulfamoyl]benzoyl]amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 27532365
N-methyl-2-[(3-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7203077
2-(butanoylamino)-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474783
2-[[4-(diethylamino)benzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5199134
2-[(3,5-dichlorobenzoyl)amino]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474983
(6R)-2-[[4-(dimethylamino)benzoyl]amino]-N,6-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7474934

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 7475114) is 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is CCN(CC)c1ccc(C(=O)Nc2sc3c(c2C(=O)NC)CCCCC3)cc1.
What is the InChIKey of 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is SRRWHURXGKQQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-4-25(5-2)16-13-11-15(12-14-16)20(26)24-22-19(21(27)23-3)17-9-7-6-8-10-18(17)28-22/h11-14H,4-10H2,1-3H3,(H,23,27)(H,24,26).
What are the key properties of 2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[4-(diethylamino)benzoyl]amino]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 399.56 g/mol, XLogP of 4.48, 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]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 7475114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).