N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

C20H21FN4O3S2 — CID 24500809

IUPACN-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H21FN4O3S2/c1-10(15(26)22-18(28)25-20(2,3)4)30-19-23-16(27)14-13(9-29-17(14)24-19)11-5-7-12(21)8-6-11/h5-10H,1-4H3,(H,23,24,27)(H2,22,25,26,28)
InChIKeyKYRVBJDUNGUTBY-UHFFFAOYSA-N
MW448.55 g/mol
LogP3.90
Rot. Bonds4

About N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide

N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (PubChem CID 24500809) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
PubChem CID24500809
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC NameN-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
SMILESCC(Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C20H21FN4O3S2/c1-10(15(26)22-18(28)25-20(2,3)4)30-19-23-16(27)14-13(9-29-17(14)24-19)11-5-7-12(21)8-6-11/h5-10H,1-4H3,(H,23,24,27)(H2,22,25,26,28)
InChIKeyKYRVBJDUNGUTBY-UHFFFAOYSA-N
XLogP3.90
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7246648
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 44641694
N-tert-butyl-2-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanylpropanamide
CID 46623153
2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-5-(4-fluorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 43032371
5-(4-fluorophenyl)-2-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 42890314
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018
5-(4-fluorophenyl)-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 135938658
2-methylsulfanyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7576180
N-(butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 24500776
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(tert-butylcarbamoyl)propanamide
CID 40665072

Frequently Asked Questions

What is the IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The IUPAC name of N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide (CID 24500809) is N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The canonical SMILES for N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is CC(Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
The InChIKey is KYRVBJDUNGUTBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-10(15(26)22-18(28)25-20(2,3)4)30-19-23-16(27)14-13(9-29-17(14)24-19)11-5-7-12(21)8-6-11/h5-10H,1-4H3,(H,23,24,27)(H2,22,25,26,28).
What are the key properties of N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide?
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide has a molecular weight of 448.55 g/mol, XLogP of 3.90, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24500809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).