3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide

C29H25N5O2S — CID 18450694

IUPAC3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1
InChIInChI=1S/C29H25N5O2S/c1-17-5-3-8-22(13-17)34-29(36)33-21-11-9-18(10-12-21)24-16-37-26-23(15-32-27(30)25(24)26)19-6-4-7-20(14-19)28(35)31-2/h3-16H,1-2H3,(H2,30,32)(H,31,35)(H2,33,34,36)
InChIKeyNQRHVKHSCRMNFY-UHFFFAOYSA-N
MW507.62 g/mol
LogP6.52
Rot. Bonds5

About 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide

3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide (PubChem CID 18450694) has the molecular formula C29H25N5O2S and a molecular weight of 507.62 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide.

Molecular Properties

Compound Name3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide
PubChem CID18450694
Molecular FormulaC29H25N5O2S
Molecular Weight507.62 g/mol
Exact Mass507.17
IUPAC Name3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide
SMILESCNC(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1
InChIInChI=1S/C29H25N5O2S/c1-17-5-3-8-22(13-17)34-29(36)33-21-11-9-18(10-12-21)24-16-37-26-23(15-32-27(30)25(24)26)19-6-4-7-20(14-19)28(35)31-2/h3-16H,1-2H3,(H2,30,32)(H,31,35)(H2,33,34,36)
InChIKeyNQRHVKHSCRMNFY-UHFFFAOYSA-N
XLogP6.52
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide?
The IUPAC name of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide (CID 18450694) is 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide.
What is the SMILES notation for 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide?
The canonical SMILES for 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide is CNC(=O)c1cccc(-c2cnc(N)c3c(-c4ccc(NC(=O)Nc5cccc(C)c5)cc4)csc23)c1.
What is the InChIKey of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide?
The InChIKey is NQRHVKHSCRMNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2S/c1-17-5-3-8-22(13-17)34-29(36)33-21-11-9-18(10-12-21)24-16-37-26-23(15-32-27(30)25(24)26)19-6-4-7-20(14-19)28(35)31-2/h3-16H,1-2H3,(H2,30,32)(H,31,35)(H2,33,34,36).
What are the key properties of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide?
3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide has a molecular weight of 507.62 g/mol, XLogP of 6.52, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylbenzamide is sourced from PubChem (CID 18450694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).