methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate

C23H19ClN4O3S — CID 70966187

IUPACmethyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O3S/c1-31-23(30)17-12-14(8-10-25-21-20-19(9-11-32-20)26-13-27-21)2-7-18(17)28-22(29)15-3-5-16(24)6-4-15/h2-7,9,11-13H,8,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyBPNFZNPGUAMJQQ-UHFFFAOYSA-N
MW466.95 g/mol
LogP5.04
Rot. Bonds7

About methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate

methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate (PubChem CID 70966187) has the molecular formula C23H19ClN4O3S and a molecular weight of 466.95 g/mol. Its IUPAC name is methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate
PubChem CID70966187
Molecular FormulaC23H19ClN4O3S
Molecular Weight466.95 g/mol
Exact Mass466.09
IUPAC Namemethyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate
SMILESCOC(=O)c1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H19ClN4O3S/c1-31-23(30)17-12-14(8-10-25-21-20-19(9-11-32-20)26-13-27-21)2-7-18(17)28-22(29)15-3-5-16(24)6-4-15/h2-7,9,11-13H,8,10H2,1H3,(H,28,29)(H,25,26,27)
InChIKeyBPNFZNPGUAMJQQ-UHFFFAOYSA-N
XLogP5.04
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.95
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-formyl-4-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]-3-(trifluoromethyl)benzamide
CID 58601096
N-(2-pyridin-4-ylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 54943655
4-chloro-N'-[6-[2-(3,4-dimethoxyphenyl)ethylamino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480194
N-[2-[4-(2-phenylethoxy)phenyl]ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 23631937
methyl 2-[(6-bromopyridine-3-carbonyl)amino]-5-chlorobenzoate
CID 66462125
N'-propan-2-yl-N-thieno[3,2-d]pyrimidin-4-ylethane-1,2-diamine
CID 62663575
methyl 5-chloro-2-(1,3-thiazol-2-ylmethylamino)benzoate
CID 63657617
methyl 2-[(5-bromothiophene-3-carbonyl)amino]-5-chlorobenzoate
CID 47249749
2-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethoxy]acetamide
CID 113257850
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 63330100
[3-chloro-N-[[5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]-1,3-thiazol-2-yl]carbamoyl]anilino] methanesulfonate
CID 118511921

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate?
The IUPAC name of methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate (CID 70966187) is methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate.
What is the SMILES notation for methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate?
The canonical SMILES for methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate is COC(=O)c1cc(CCNc2ncnc3ccsc23)ccc1NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate?
The InChIKey is BPNFZNPGUAMJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3S/c1-31-23(30)17-12-14(8-10-25-21-20-19(9-11-32-20)26-13-27-21)2-7-18(17)28-22(29)15-3-5-16(24)6-4-15/h2-7,9,11-13H,8,10H2,1H3,(H,28,29)(H,25,26,27).
What are the key properties of methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate?
methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate has a molecular weight of 466.95 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorobenzoyl)amino]-5-[2-(thieno[3,2-d]pyrimidin-4-ylamino)ethyl]benzoate is sourced from PubChem (CID 70966187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).