N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

C21H26N4O2S2 — CID 18228559

IUPACN-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H26N4O2S2/c1-2-25-19(27)17-14-8-4-5-9-15(14)29-18(17)23-20(25)28-12-16(26)24-21(13-22)10-6-3-7-11-21/h2-12H2,1H3,(H,24,26)
InChIKeyHBSGLNKBVZZZMZ-UHFFFAOYSA-N
MW430.60 g/mol
LogP3.79
Rot. Bonds5

About N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 18228559) has the molecular formula C21H26N4O2S2 and a molecular weight of 430.60 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID18228559
Molecular FormulaC21H26N4O2S2
Molecular Weight430.60 g/mol
Exact Mass430.15
IUPAC NameN-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C21H26N4O2S2/c1-2-25-19(27)17-14-8-4-5-9-15(14)29-18(17)23-20(25)28-12-16(26)24-21(13-22)10-6-3-7-11-21/h2-12H2,1H3,(H,24,26)
InChIKeyHBSGLNKBVZZZMZ-UHFFFAOYSA-N
XLogP3.79
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.60
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(1-cyanocyclopentyl)-2-[[11-(2-methylpropyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 31128404
N-(1-cyanocyclohexyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 4819519
N-(1-cyanocyclopentyl)-2-[[11-(2-methylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]acetamide
CID 42980174
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8809710
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7428770
2-[[2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16570259
(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
N-(2,6-dichlorophenyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 3572376
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 4212356
2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 8809712
ethyl 2-[(11-ethyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetate
CID 912961
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-[(4-oxo-3-pentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42983885

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of 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) is N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is CCn1c(SCC(=O)NC2(C#N)CCCCC2)nc2sc3c(c2c1=O)CCCC3.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is HBSGLNKBVZZZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S2/c1-2-25-19(27)17-14-8-4-5-9-15(14)29-18(17)23-20(25)28-12-16(26)24-21(13-22)10-6-3-7-11-21/h2-12H2,1H3,(H,24,26).
What are the key properties of N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide?
N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 430.60 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[(3-ethyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 18228559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).