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

C25H25N5O2S — CID 18450695

IUPAC3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H25N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-7,9-10,12-14H,8,11H2,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32)
InChIKeyGSVXVPLSHVWJFK-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.18
Rot. Bonds6

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

3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide (PubChem CID 18450695) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
PubChem CID18450695
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12
InChIInChI=1S/C25H25N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-7,9-10,12-14H,8,11H2,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32)
InChIKeyGSVXVPLSHVWJFK-UHFFFAOYSA-N
XLogP5.18
TPSA109.14 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-amino-7-[3-(diethylamino)propyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451166
3-(4-amino-3-phenylthieno[3,2-c]pyridin-7-yl)-N-methylpropanamide
CID 18450711
1-[4-[4-amino-7-(3-aminophenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451144
ethyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45139882
tert-butyl (E)-3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-enoate
CID 45140069
1-[4-[4-amino-7-(3-methylsulfonylphenyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451206
1-[4-[4-amino-7-(3-phenoxyprop-1-ynyl)thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451214
1-[4-[4-amino-7-[(E)-3-(3-oxopiperazin-1-yl)prop-1-enyl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-methylphenyl)urea
CID 18451114
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]carbamate
CID 18451439
tert-butyl N-[3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]prop-2-ynyl]-N-ethylcarbamate
CID 18451440
methyl 4-amino-3-[4-[[3-(aminomethyl)phenyl]carbamoylamino]phenyl]thieno[3,2-c]pyridine-7-carboxylate
CID 150476831
(2S)-2-[2-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]ethynyl]pyrrolidine-1-carboxylic acid
CID 68678886

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-methylpropanamide?
The IUPAC name of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide (CID 18450695) is 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide is CNC(=O)CCc1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(C)c4)cc3)csc12.
What is the InChIKey of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide?
The InChIKey is GSVXVPLSHVWJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-15-4-3-5-19(12-15)30-25(32)29-18-9-6-16(7-10-18)20-14-33-23-17(8-11-21(31)27-2)13-28-24(26)22(20)23/h3-7,9-10,12-14H,8,11H2,1-2H3,(H2,26,28)(H,27,31)(H2,29,30,32).
What are the key properties of 3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide?
3-[4-amino-3-[4-[(3-methylphenyl)carbamoylamino]phenyl]thieno[3,2-c]pyridin-7-yl]-N-methylpropanamide has a molecular weight of 459.58 g/mol, XLogP of 5.18, 6 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-methylpropanamide is sourced from PubChem (CID 18450695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).