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

C23H28Cl2N2O3S — CID 18848966

IUPAC2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3S/c1-2-3-4-5-8-11-30-20-16(24)12-14(13-17(20)25)22(29)27-23-19(21(26)28)15-9-6-7-10-18(15)31-23/h12-13H,2-11H2,1H3,(H2,26,28)(H,27,29)
InChIKeyDGXWGLGIBUPOOB-UHFFFAOYSA-N
MW483.46 g/mol
LogP6.63
Rot. Bonds10

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

2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18848966) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18848966
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl
InChIInChI=1S/C23H28Cl2N2O3S/c1-2-3-4-5-8-11-30-20-16(24)12-14(13-17(20)25)22(29)27-23-19(21(26)28)15-9-6-7-10-18(15)31-23/h12-13H,2-11H2,1H3,(H2,26,28)(H,27,29)
InChIKeyDGXWGLGIBUPOOB-UHFFFAOYSA-N
XLogP6.63
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dichloro-4-hexoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848924
2-[(3,5-dichloro-4-pentoxybenzoyl)amino]-N-(pyridin-3-ylmethyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 18848843
2-[(3,4-dichlorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 5215688
2-[(3,4,5-trimethoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1159707
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-chloro-5-methoxy-4-propoxybenzoate
CID 42486475
2-(undecanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 3568140
2-[(3,4-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1048845
ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
ethyl 2-[(4-butoxy-3,5-dichlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 18848768
3,5-dichloro-N-(4-chlorophenyl)-4-heptoxybenzamide
CID 18848534
ethyl 2-[(3,5-dichloro-4-propoxybenzoyl)amino]-6-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 18848720
2-[(3-chloro-4-ethoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3377803

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18848966) is 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCCCCCCOc1c(Cl)cc(C(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1Cl.
What is the InChIKey of 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is DGXWGLGIBUPOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S/c1-2-3-4-5-8-11-30-20-16(24)12-14(13-17(20)25)22(29)27-23-19(21(26)28)15-9-6-7-10-18(15)31-23/h12-13H,2-11H2,1H3,(H2,26,28)(H,27,29).
What are the key properties of 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 483.46 g/mol, XLogP of 6.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-4-heptoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18848966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).