6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

C32H35ClN4O2S — CID 73332188

IUPAC6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(NC(C)=O)ccc3c2Cl)CC1
InChIInChI=1S/C32H35ClN4O2S/c1-3-15-35-25-7-10-27(11-8-25)37(20-22-5-4-6-24(18-22)23-13-16-34-17-14-23)32(39)31-30(33)28-12-9-26(36-21(2)38)19-29(28)40-31/h4-6,9,12-14,16-19,25,27,35H,3,7-8,10-11,15,20H2,1-2H3,(H,36,38)
InChIKeyINZMZWVTTFQJEY-UHFFFAOYSA-N
MW575.18 g/mol
LogP7.53
Rot. Bonds9

About 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide

6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 73332188) has the molecular formula C32H35ClN4O2S and a molecular weight of 575.18 g/mol. Its IUPAC name is 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID73332188
Molecular FormulaC32H35ClN4O2S
Molecular Weight575.18 g/mol
Exact Mass574.22
IUPAC Name6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(NC(C)=O)ccc3c2Cl)CC1
InChIInChI=1S/C32H35ClN4O2S/c1-3-15-35-25-7-10-27(11-8-25)37(20-22-5-4-6-24(18-22)23-13-16-34-17-14-23)32(39)31-30(33)28-12-9-26(36-21(2)38)19-29(28)40-31/h4-6,9,12-14,16-19,25,27,35H,3,7-8,10-11,15,20H2,1-2H3,(H,36,38)
InChIKeyINZMZWVTTFQJEY-UHFFFAOYSA-N
XLogP7.53
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.18
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 73332188) is 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3cc(NC(C)=O)ccc3c2Cl)CC1.
What is the InChIKey of 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is INZMZWVTTFQJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN4O2S/c1-3-15-35-25-7-10-27(11-8-25)37(20-22-5-4-6-24(18-22)23-13-16-34-17-14-23)32(39)31-30(33)28-12-9-26(36-21(2)38)19-29(28)40-31/h4-6,9,12-14,16-19,25,27,35H,3,7-8,10-11,15,20H2,1-2H3,(H,36,38).
What are the key properties of 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 575.18 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 73332188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).