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

C30H32ClN3OS — CID 44631885

IUPAC3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3OS/c1-2-16-33-24-10-12-25(13-11-24)34(30(35)29-28(31)26-8-3-4-9-27(26)36-29)20-21-6-5-7-23(19-21)22-14-17-32-18-15-22/h3-9,14-15,17-19,24-25,33H,2,10-13,16,20H2,1H3
InChIKeyWEKLWJDMOVUGLE-UHFFFAOYSA-N
MW518.13 g/mol
LogP7.57
Rot. Bonds8

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

3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 44631885) has the molecular formula C30H32ClN3OS and a molecular weight of 518.13 g/mol. Its IUPAC name is 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID44631885
Molecular FormulaC30H32ClN3OS
Molecular Weight518.13 g/mol
Exact Mass517.20
IUPAC Name3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C30H32ClN3OS/c1-2-16-33-24-10-12-25(13-11-24)34(30(35)29-28(31)26-8-3-4-9-27(26)36-29)20-21-6-5-7-23(19-21)22-14-17-32-18-15-22/h3-9,14-15,17-19,24-25,33H,2,10-13,16,20H2,1H3
InChIKeyWEKLWJDMOVUGLE-UHFFFAOYSA-N
XLogP7.57
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.13
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide (CID 44631885) is 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is CCCNC1CCC(N(Cc2cccc(-c3ccncc3)c2)C(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is WEKLWJDMOVUGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3OS/c1-2-16-33-24-10-12-25(13-11-24)34(30(35)29-28(31)26-8-3-4-9-27(26)36-29)20-21-6-5-7-23(19-21)22-14-17-32-18-15-22/h3-9,14-15,17-19,24-25,33H,2,10-13,16,20H2,1H3.
What are the key properties of 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 518.13 g/mol, XLogP of 7.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(propylamino)cyclohexyl]-N-[(3-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44631885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).