(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

C19H29N3O2S2 — CID 8985992

IUPAC(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1sc2nc(S[C@@H](C)C(=O)NC(C)(C)C)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C19H29N3O2S2/c1-10(2)9-22-17(24)14-11(3)12(4)25-16(14)20-18(22)26-13(5)15(23)21-19(6,7)8/h10,13H,9H2,1-8H3,(H,21,23)/t13-/m0/s1
InChIKeySXFKUBIGDAETAE-ZDUSSCGKSA-N
MW395.59 g/mol
LogP4.13
Rot. Bonds5

About (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide

(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 8985992) has the molecular formula C19H29N3O2S2 and a molecular weight of 395.59 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
PubChem CID8985992
Molecular FormulaC19H29N3O2S2
Molecular Weight395.59 g/mol
Exact Mass395.17
IUPAC Name(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
SMILESCc1sc2nc(S[C@@H](C)C(=O)NC(C)(C)C)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C19H29N3O2S2/c1-10(2)9-22-17(24)14-11(3)12(4)25-16(14)20-18(22)26-13(5)15(23)21-19(6,7)8/h10,13H,9H2,1-8H3,(H,21,23)/t13-/m0/s1
InChIKeySXFKUBIGDAETAE-ZDUSSCGKSA-N
XLogP4.13
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
CID 8986018
5,6-dimethyl-2-[(2R)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-3-(2-methylpropyl)thieno[2,3-d]pyrimidin-4-one
CID 30019093
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 78641334
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 46696745
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11914510
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7739620
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide (CID 8985992) is (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is Cc1sc2nc(S[C@@H](C)C(=O)NC(C)(C)C)n(CC(C)C)c(=O)c2c1C.
What is the InChIKey of (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is SXFKUBIGDAETAE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H29N3O2S2/c1-10(2)9-22-17(24)14-11(3)12(4)25-16(14)20-18(22)26-13(5)15(23)21-19(6,7)8/h10,13H,9H2,1-8H3,(H,21,23)/t13-/m0/s1.
What are the key properties of (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide?
(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 395.59 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 8985992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).