2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C21H21N3O2S2 — CID 71881202

IUPAC2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1csc(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)n1
InChIInChI=1S/C21H21N3O2S2/c1-12-11-27-20(23-12)14-9-7-13(8-10-14)19(26)24-21-17(18(22)25)15-5-3-2-4-6-16(15)28-21/h7-11H,2-6H2,1H3,(H2,22,25)(H,24,26)
InChIKeyDVWONXWDWKMKPW-UHFFFAOYSA-N
MW411.55 g/mol
LogP4.80
Rot. Bonds4

About 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 71881202) has the molecular formula C21H21N3O2S2 and a molecular weight of 411.55 g/mol. Its IUPAC name is 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID71881202
Molecular FormulaC21H21N3O2S2
Molecular Weight411.55 g/mol
Exact Mass411.11
IUPAC Name2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESCc1csc(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)n1
InChIInChI=1S/C21H21N3O2S2/c1-12-11-27-20(23-12)14-9-7-13(8-10-14)19(26)24-21-17(18(22)25)15-5-3-2-4-6-16(15)28-21/h7-11H,2-6H2,1H3,(H2,22,25)(H,24,26)
InChIKeyDVWONXWDWKMKPW-UHFFFAOYSA-N
XLogP4.80
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-methylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 673603
2-[(4-iodobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4511414
2-N,5-N-bis(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)thiophene-2,5-dicarboxamide
CID 5228452
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[[4-(3,5-dimethylpyrazol-1-yl)benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8934539
2-[(4-nitrobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 2162689
2-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 712897
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-methyl-2-thiophen-2-yl-1,3-thiazole-5-carboxamide
CID 60599644
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2,1,3-benzothiadiazole-5-carboxamide
CID 17335837
2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4990020
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 55334194
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 71881202) is 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is Cc1csc(-c2ccc(C(=O)Nc3sc4c(c3C(N)=O)CCCCC4)cc2)n1.
What is the InChIKey of 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is DVWONXWDWKMKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S2/c1-12-11-27-20(23-12)14-9-7-13(8-10-14)19(26)24-21-17(18(22)25)15-5-3-2-4-6-16(15)28-21/h7-11H,2-6H2,1H3,(H2,22,25)(H,24,26).
What are the key properties of 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 411.55 g/mol, XLogP of 4.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methyl-1,3-thiazol-2-yl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 71881202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).