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

C20H21F2N3O4S — CID 86892804

IUPACN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCC(O)COc3ccc(F)c(F)c3)c(=O)c2c1C
InChIInChI=1S/C20H21F2N3O4S/c1-11-12(2)30-19-18(11)20(28)25(10-24-19)6-5-17(27)23-8-13(26)9-29-14-3-4-15(21)16(22)7-14/h3-4,7,10,13,26H,5-6,8-9H2,1-2H3,(H,23,27)
InChIKeyWTXKAIWLHMPEQM-UHFFFAOYSA-N
MW437.47 g/mol
LogP2.30
Rot. Bonds8

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

N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 86892804) has the molecular formula C20H21F2N3O4S and a molecular weight of 437.47 g/mol. Its IUPAC name is N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID86892804
Molecular FormulaC20H21F2N3O4S
Molecular Weight437.47 g/mol
Exact Mass437.12
IUPAC NameN-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCc1sc2ncn(CCC(=O)NCC(O)COc3ccc(F)c(F)c3)c(=O)c2c1C
InChIInChI=1S/C20H21F2N3O4S/c1-11-12(2)30-19-18(11)20(28)25(10-24-19)6-5-17(27)23-8-13(26)9-29-14-3-4-15(21)16(22)7-14/h3-4,7,10,13,26H,5-6,8-9H2,1-2H3,(H,23,27)
InChIKeyWTXKAIWLHMPEQM-UHFFFAOYSA-N
XLogP2.30
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.47
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 86868028
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]propanamide
CID 39603363
3-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoylamino]propanoic acid
CID 39164695
N-(3-acetamido-4-fluorophenyl)-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 55533182
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-amino-N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]propanamide
CID 119319079
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 18148555
N-[1-(4-chlorophenyl)ethyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 16618937
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-oxo-2-(propylamino)ethyl]propanamide
CID 18162909
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
N-[[4-(dimethylamino)phenyl]methyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 18148852
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 86892804) is N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is Cc1sc2ncn(CCC(=O)NCC(O)COc3ccc(F)c(F)c3)c(=O)c2c1C.
What is the InChIKey of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is WTXKAIWLHMPEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O4S/c1-11-12(2)30-19-18(11)20(28)25(10-24-19)6-5-17(27)23-8-13(26)9-29-14-3-4-15(21)16(22)7-14/h3-4,7,10,13,26H,5-6,8-9H2,1-2H3,(H,23,27).
What are the key properties of N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 437.47 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-difluorophenoxy)-2-hydroxypropyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 86892804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).