(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

C21H33N3O2S2 — CID 8986018

IUPAC(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCc1sc2nc(S[C@@H](C)C(=O)N(C(C)C)C(C)C)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C21H33N3O2S2/c1-11(2)10-23-20(26)17-14(7)15(8)27-18(17)22-21(23)28-16(9)19(25)24(12(3)4)13(5)6/h11-13,16H,10H2,1-9H3/t16-/m0/s1
InChIKeyQUZVWCQNUCZZHZ-INIZCTEOSA-N
MW423.65 g/mol
LogP4.86
Rot. Bonds7

About (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide

(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide (PubChem CID 8986018) has the molecular formula C21H33N3O2S2 and a molecular weight of 423.65 g/mol. Its IUPAC name is (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
PubChem CID8986018
Molecular FormulaC21H33N3O2S2
Molecular Weight423.65 g/mol
Exact Mass423.20
IUPAC Name(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide
SMILESCc1sc2nc(S[C@@H](C)C(=O)N(C(C)C)C(C)C)n(CC(C)C)c(=O)c2c1C
InChIInChI=1S/C21H33N3O2S2/c1-11(2)10-23-20(26)17-14(7)15(8)27-18(17)22-21(23)28-16(9)19(25)24(12(3)4)13(5)6/h11-13,16H,10H2,1-9H3/t16-/m0/s1
InChIKeyQUZVWCQNUCZZHZ-INIZCTEOSA-N
XLogP4.86
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.65
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide with MolForge

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Related Compounds

(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 8985992
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
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-methyl-N-phenylpropanamide
CID 2491903
N'-acetyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetohydrazide
CID 7896233
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
2-(3-cyclopentyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N,N-dimethylpropanamide
CID 51209497
5,6-dimethyl-3-(2-methylpropyl)-2-[(3S)-2-oxooxolan-3-yl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 7896281
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
2-[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7739578
ethyl 2-(3-amino-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 10592325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The IUPAC name of (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) is (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide.
What is the SMILES notation for (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The canonical SMILES for (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is Cc1sc2nc(S[C@@H](C)C(=O)N(C(C)C)C(C)C)n(CC(C)C)c(=O)c2c1C.
What is the InChIKey of (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
The InChIKey is QUZVWCQNUCZZHZ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33N3O2S2/c1-11(2)10-23-20(26)17-14(7)15(8)27-18(17)22-21(23)28-16(9)19(25)24(12(3)4)13(5)6/h11-13,16H,10H2,1-9H3/t16-/m0/s1.
What are the key properties of (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide?
(2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide has a molecular weight of 423.65 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N,N-di(propan-2-yl)propanamide is sourced from PubChem (CID 8986018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).