N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide

C21H22FN3O2S — CID 18164977

IUPACN-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1sc2ncn(CCC(=O)N(Cc3ccc(F)cc3)C3CC3)c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-13-14(2)28-20-19(13)21(27)24(12-23-20)10-9-18(26)25(17-7-8-17)11-15-3-5-16(22)6-4-15/h3-6,12,17H,7-11H2,1-2H3
InChIKeyWFVCOFHATZQCPI-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.80
Rot. Bonds6

About N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide

N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 18164977) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound NameN-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID18164977
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
SMILESCc1sc2ncn(CCC(=O)N(Cc3ccc(F)cc3)C3CC3)c(=O)c2c1C
InChIInChI=1S/C21H22FN3O2S/c1-13-14(2)28-20-19(13)21(27)24(12-23-20)10-9-18(26)25(17-7-8-17)11-15-3-5-16(22)6-4-15/h3-6,12,17H,7-11H2,1-2H3
InChIKeyWFVCOFHATZQCPI-UHFFFAOYSA-N
XLogP3.80
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 46513646
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 55510401
3-[3-[4-(4-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 36508997
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18150899
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
3-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110883968
5,6-dimethyl-3-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]thieno[2,3-d]pyrimidin-4-one
CID 18148112
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]cyclopropanecarbohydrazide
CID 36706486
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-methyl-N-(1-thiophen-2-ylethyl)propanamide
CID 51332816
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 86884808
N-(2-chloro-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16616506

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide (CID 18164977) is N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide is Cc1sc2ncn(CCC(=O)N(Cc3ccc(F)cc3)C3CC3)c(=O)c2c1C.
What is the InChIKey of N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is WFVCOFHATZQCPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-13-14(2)28-20-19(13)21(27)24(12-23-20)10-9-18(26)25(17-7-8-17)11-15-3-5-16(22)6-4-15/h3-6,12,17H,7-11H2,1-2H3.
What are the key properties of N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide?
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 399.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 18164977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).