(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide

C20H29N3O2S2 — CID 11914510

IUPAC(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H29N3O2S2/c1-6-23-19(25)16-12(3)13(4)26-18(16)22-20(23)27-14(5)17(24)21-15-10-8-7-9-11(15)2/h11,14-15H,6-10H2,1-5H3,(H,21,24)/t11-,14-,15+/m0/s1
InChIKeyHOHIRDIRQHUZNO-TUKIKUTGSA-N
MW407.61 g/mol
LogP4.27
Rot. Bonds5

About (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide

(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (PubChem CID 11914510) has the molecular formula C20H29N3O2S2 and a molecular weight of 407.61 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
PubChem CID11914510
Molecular FormulaC20H29N3O2S2
Molecular Weight407.61 g/mol
Exact Mass407.17
IUPAC Name(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
SMILESCCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H29N3O2S2/c1-6-23-19(25)16-12(3)13(4)26-18(16)22-20(23)27-14(5)17(24)21-15-10-8-7-9-11(15)2/h11,14-15H,6-10H2,1-5H3,(H,21,24)/t11-,14-,15+/m0/s1
InChIKeyHOHIRDIRQHUZNO-TUKIKUTGSA-N
XLogP4.27
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.61
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide with MolForge

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Related Compounds

(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
N-[(1R,2S)-2-methylcyclohexyl]-2-(3,5,6-trimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2685496
(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7739620
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 7124568
2-[3-(2-methoxyethyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3173226
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
(2R)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 7739571
3-ethyl-2-[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 2468538
2-[5,6-dimethyl-4-oxo-3-(pyridin-2-ylmethyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 60549587
(2S)-N-tert-butyl-2-[5,6-dimethyl-3-(2-methylpropyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylpropanamide
CID 8985992

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The IUPAC name of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide (CID 11914510) is (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide.
What is the SMILES notation for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The canonical SMILES for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide is CCn1c(S[C@@H](C)C(=O)N[C@@H]2CCCC[C@@H]2C)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
The InChIKey is HOHIRDIRQHUZNO-TUKIKUTGSA-N. The full InChI is InChI=1S/C20H29N3O2S2/c1-6-23-19(25)16-12(3)13(4)26-18(16)22-20(23)27-14(5)17(24)21-15-10-8-7-9-11(15)2/h11,14-15H,6-10H2,1-5H3,(H,21,24)/t11-,14-,15+/m0/s1.
What are the key properties of (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide?
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide has a molecular weight of 407.61 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide is sourced from PubChem (CID 11914510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).