(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C20H26N4O2S2 — CID 7739620

IUPAC(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H26N4O2S2/c1-5-24-18(26)15-12(2)13(3)27-17(15)22-19(24)28-14(4)16(25)23-20(11-21)9-7-6-8-10-20/h14H,5-10H2,1-4H3,(H,23,25)/t14-/m1/s1
InChIKeyGIHHAYSBHSBOCB-CQSZACIVSA-N
MW418.59 g/mol
LogP3.92
Rot. Bonds5

About (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 7739620) has the molecular formula C20H26N4O2S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID7739620
Molecular FormulaC20H26N4O2S2
Molecular Weight418.59 g/mol
Exact Mass418.15
IUPAC Name(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESCCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(C)c(C)c2c1=O
InChIInChI=1S/C20H26N4O2S2/c1-5-24-18(26)15-12(2)13(3)27-17(15)22-19(24)28-14(4)16(25)23-20(11-21)9-7-6-8-10-20/h14H,5-10H2,1-4H3,(H,23,25)/t14-/m1/s1
InChIKeyGIHHAYSBHSBOCB-CQSZACIVSA-N
XLogP3.92
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(azepan-1-yl)-1-oxopropan-2-yl]sulfanyl-3-ethyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 51235914
N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 45354743
(2R)-N-(ethylcarbamoyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 2491910
(2S)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]propanamide
CID 11914510
(2R)-N-(1-cyanocyclohexyl)-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]propanamide
CID 7739149
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CID 51184480
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
2-(3-butyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-cyanophenyl)propanamide
CID 42978770
N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 71883042
(2S)-N-(1-cyanocyclobutyl)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 95042256
N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18228559

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 7739620) is (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is CCn1c(S[C@H](C)C(=O)NC2(C#N)CCCCC2)nc2sc(C)c(C)c2c1=O.
What is the InChIKey of (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is GIHHAYSBHSBOCB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H26N4O2S2/c1-5-24-18(26)15-12(2)13(3)27-17(15)22-19(24)28-14(4)16(25)23-20(11-21)9-7-6-8-10-20/h14H,5-10H2,1-4H3,(H,23,25)/t14-/m1/s1.
What are the key properties of (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 418.59 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 7739620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).