3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide

C21H21ClN4O3S — CID 25482972

IUPAC3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide
SMILESO=C(CCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)NC(=O)NC1CCCC1
InChIInChI=1S/C21H21ClN4O3S/c22-14-7-5-13(6-8-14)16-11-30-19-18(16)20(28)26(12-23-19)10-9-17(27)25-21(29)24-15-3-1-2-4-15/h5-8,11-12,15H,1-4,9-10H2,(H2,24,25,27,29)
InChIKeyVPPAHLANENCVDO-UHFFFAOYSA-N
MW444.94 g/mol
LogP3.94
Rot. Bonds5

About 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide

3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide (PubChem CID 25482972) has the molecular formula C21H21ClN4O3S and a molecular weight of 444.94 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide
PubChem CID25482972
Molecular FormulaC21H21ClN4O3S
Molecular Weight444.94 g/mol
Exact Mass444.10
IUPAC Name3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide
SMILESO=C(CCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)NC(=O)NC1CCCC1
InChIInChI=1S/C21H21ClN4O3S/c22-14-7-5-13(6-8-14)16-11-30-19-18(16)20(28)26(12-23-19)10-9-17(27)25-21(29)24-15-3-1-2-4-15/h5-8,11-12,15H,1-4,9-10H2,(H2,24,25,27,29)
InChIKeyVPPAHLANENCVDO-UHFFFAOYSA-N
XLogP3.94
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.94
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-cycloheptyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 27646902
N-cycloheptyl-2-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 7875432
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclohexylacetamide
CID 40823932
N-methyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 51274519
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-cyclopropylacetamide
CID 9354159
N-ethyl-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 17452209
N-(2-amino-1-cyclopropylethyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide;hydrochloride
CID 119617445
2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 8573283
5-(4-chlorophenyl)-3-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-4-one
CID 24674180
N-(1-adamantyl)-3-[5-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanamide
CID 24531724
5-(4-chlorophenyl)-3-[2-[(2S)-2-methylpyrrolidin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
CID 129234758
2-[[2-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetyl]amino]-N-methylacetamide
CID 8573262

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide?
The IUPAC name of 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide (CID 25482972) is 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide?
The canonical SMILES for 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide is O=C(CCn1cnc2scc(-c3ccc(Cl)cc3)c2c1=O)NC(=O)NC1CCCC1.
What is the InChIKey of 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide?
The InChIKey is VPPAHLANENCVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S/c22-14-7-5-13(6-8-14)16-11-30-19-18(16)20(28)26(12-23-19)10-9-17(27)25-21(29)24-15-3-1-2-4-15/h5-8,11-12,15H,1-4,9-10H2,(H2,24,25,27,29).
What are the key properties of 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide?
3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide has a molecular weight of 444.94 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(cyclopentylcarbamoyl)propanamide is sourced from PubChem (CID 25482972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).