N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

C26H28N4O2S2 — CID 45354743

IUPACN-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C26H28N4O2S2/c1-4-15-30-24(32)20-17(2)21(19-11-7-5-8-12-19)34-23(20)28-25(30)33-18(3)22(31)29-26(16-27)13-9-6-10-14-26/h4-5,7-8,11-12,18H,1,6,9-10,13-15H2,2-3H3,(H,29,31)
InChIKeyNYUCGNWNXZAJKA-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.44
Rot. Bonds7

About N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide

N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (PubChem CID 45354743) has the molecular formula C26H28N4O2S2 and a molecular weight of 492.67 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
PubChem CID45354743
Molecular FormulaC26H28N4O2S2
Molecular Weight492.67 g/mol
Exact Mass492.17
IUPAC NameN-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
SMILESC=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O
InChIInChI=1S/C26H28N4O2S2/c1-4-15-30-24(32)20-17(2)21(19-11-7-5-8-12-19)34-23(20)28-25(30)33-18(3)22(31)29-26(16-27)13-9-6-10-14-26/h4-5,7-8,11-12,18H,1,6,9-10,13-15H2,2-3H3,(H,29,31)
InChIKeyNYUCGNWNXZAJKA-UHFFFAOYSA-N
XLogP5.44
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(1-cyanocyclohexyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7168972
(2R)-N-(1-cyanocyclohexyl)-2-(3-ethyl-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7739620
N,N-dimethyl-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 8673103
(2S)-N-cyclopentyl-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7885914
2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 78641334
(2S)-2-[(4-amino-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 2565156
(Z)-2-(1,3-benzothiazol-2-yl)-4-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanyl-3-hydroxypent-2-enenitrile
CID 135925540
N-(1-cyanocyclohexyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 4881139
methyl (2S)-2-(5,6-dimethyl-4-oxo-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoate
CID 7885972
(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
(2R)-N-cyclopropyl-2-(4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide
CID 7886135
N-(1-cyanocyclohexyl)-2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylpropanamide
CID 51184480

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide (CID 45354743) is N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is C=CCn1c(SC(C)C(=O)NC2(C#N)CCCCC2)nc2sc(-c3ccccc3)c(C)c2c1=O.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is NYUCGNWNXZAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S2/c1-4-15-30-24(32)20-17(2)21(19-11-7-5-8-12-19)34-23(20)28-25(30)33-18(3)22(31)29-26(16-27)13-9-6-10-14-26/h4-5,7-8,11-12,18H,1,6,9-10,13-15H2,2-3H3,(H,29,31).
What are the key properties of N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide?
N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 492.67 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-(5-methyl-4-oxo-6-phenyl-3-prop-2-enylthieno[2,3-d]pyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 45354743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).