N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C23H20ClN3O3S — CID 30292543

IUPACN-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ccccc3Oc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H20ClN3O3S/c1-14-15(2)31-22-21(14)23(29)27(13-25-22)12-11-20(28)26-17-8-4-6-10-19(17)30-18-9-5-3-7-16(18)24/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyCPMZLHVMXYQTPW-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.55
Rot. Bonds6

About N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 30292543) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID30292543
Molecular FormulaC23H20ClN3O3S
Molecular Weight453.95 g/mol
Exact Mass453.09
IUPAC NameN-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)Nc3ccccc3Oc3ccccc3Cl)c(=O)c2c1C
InChIInChI=1S/C23H20ClN3O3S/c1-14-15(2)31-22-21(14)23(29)27(13-25-22)12-11-20(28)26-17-8-4-6-10-19(17)30-18-9-5-3-7-16(18)24/h3-10,13H,11-12H2,1-2H3,(H,26,28)
InChIKeyCPMZLHVMXYQTPW-UHFFFAOYSA-N
XLogP5.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-naphthalen-1-ylpropanamide
CID 16618781
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506
methyl 3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-2-methylbenzoate
CID 24684276
N-[2-(2-chlorophenoxy)phenyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 16573190
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]propanamide
CID 55661375
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(3-hydroxy-2-pyridinyl)propanamide
CID 18148881
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-pyrazol-1-yl-3-pyridinyl)propanamide
CID 30884880
2-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]-N-(3-methoxyphenyl)benzamide
CID 31117601
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148540
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 16616378
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(2-propan-2-ylphenyl)acetamide
CID 1078247

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 30292543) is N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)Nc3ccccc3Oc3ccccc3Cl)c(=O)c2c1C.
What is the InChIKey of N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is CPMZLHVMXYQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-14-15(2)31-22-21(14)23(29)27(13-25-22)12-11-20(28)26-17-8-4-6-10-19(17)30-18-9-5-3-7-16(18)24/h3-10,13H,11-12H2,1-2H3,(H,26,28).
What are the key properties of N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 453.95 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 30292543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).