2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

C18H18Cl2N2O2S — CID 167904060

IUPAC2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C18H18Cl2N2O2S/c19-11-7-6-10(13(20)9-11)8-15(23)22-18-16(17(21)24)12-4-2-1-3-5-14(12)25-18/h6-7,9H,1-5,8H2,(H2,21,24)(H,22,23)
InChIKeyAFXNELXZJOUKIP-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.60
Rot. Bonds4

About 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide

2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (PubChem CID 167904060) has the molecular formula C18H18Cl2N2O2S and a molecular weight of 397.33 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
PubChem CID167904060
Molecular FormulaC18H18Cl2N2O2S
Molecular Weight397.33 g/mol
Exact Mass396.05
IUPAC Name2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
SMILESNC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C18H18Cl2N2O2S/c19-11-7-6-10(13(20)9-11)8-15(23)22-18-16(17(21)24)12-4-2-1-3-5-14(12)25-18/h6-7,9H,1-5,8H2,(H2,21,24)(H,22,23)
InChIKeyAFXNELXZJOUKIP-UHFFFAOYSA-N
XLogP4.60
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide with MolForge

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Related Compounds

[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2,4-dichlorophenyl)methyl]-methylazanium
CID 9197027
2-[[2-(4-propan-2-ylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41362422
2-[[2-(4-bromophenyl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 35524883
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
methyl 2-[[2-(4-chloro-2-fluorophenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100508121
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(3-chloro-4-fluorophenyl)carbamoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 69444849
2-[[2-[4-(2,4-dichlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 42990254
2-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503672
2-[(2-chlorobenzoyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 4592657
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
CID 2409664
2-[[2-[[4-amino-5-(2,4-dichlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 24576812

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide (CID 167904060) is 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is NC(=O)c1c(NC(=O)Cc2ccc(Cl)cc2Cl)sc2c1CCCCC2.
What is the InChIKey of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
The InChIKey is AFXNELXZJOUKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N2O2S/c19-11-7-6-10(13(20)9-11)8-15(23)22-18-16(17(21)24)12-4-2-1-3-5-14(12)25-18/h6-7,9H,1-5,8H2,(H2,21,24)(H,22,23).
What are the key properties of 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide?
2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenyl)acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide is sourced from PubChem (CID 167904060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).