(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

C18H17N3O2S2 — CID 7246648

IUPAC(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC1CC1
InChIInChI=1S/C18H17N3O2S2/c1-10(15(22)19-12-7-8-12)25-18-20-16(23)14-13(9-24-17(14)21-18)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,19,22)(H,20,21,23)/t10-/m0/s1
InChIKeySMKUIRUSMIHYIT-JTQLQIEISA-N
MW371.49 g/mol
LogP3.41
Rot. Bonds5

About (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide

(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 7246648) has the molecular formula C18H17N3O2S2 and a molecular weight of 371.49 g/mol. Its IUPAC name is (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID7246648
Molecular FormulaC18H17N3O2S2
Molecular Weight371.49 g/mol
Exact Mass371.08
IUPAC Name(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
SMILESC[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC1CC1
InChIInChI=1S/C18H17N3O2S2/c1-10(15(22)19-12-7-8-12)25-18-20-16(23)14-13(9-24-17(14)21-18)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,19,22)(H,20,21,23)/t10-/m0/s1
InChIKeySMKUIRUSMIHYIT-JTQLQIEISA-N
XLogP3.41
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.49
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[(4-oxo-5-thiophen-2-yl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7247132
N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 41167290
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640015
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41358255
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 24500798
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500809
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 44641694
N-[(1S,2R)-2-methylcyclohexyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7246640

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide (CID 7246648) is (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is C[C@H](Sc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NC1CC1.
What is the InChIKey of (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is SMKUIRUSMIHYIT-JTQLQIEISA-N. The full InChI is InChI=1S/C18H17N3O2S2/c1-10(15(22)19-12-7-8-12)25-18-20-16(23)14-13(9-24-17(14)21-18)11-5-3-2-4-6-11/h2-6,9-10,12H,7-8H2,1H3,(H,19,22)(H,20,21,23)/t10-/m0/s1.
What are the key properties of (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide?
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 371.49 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 7246648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).