N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

C17H20N4O2S — CID 9177248

IUPACN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1sc2nc(CC(=O)N/N=C\[C@@H]3CC=CCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O2S/c1-10-11(2)24-17-15(10)16(23)19-13(20-17)8-14(22)21-18-9-12-6-4-3-5-7-12/h3-4,9,12H,5-8H2,1-2H3,(H,21,22)(H,19,20,23)/b18-9-/t12-/m1/s1
InChIKeyHAPCBZNICRYYPN-HALGXTDHSA-N
MW344.44 g/mol
LogP2.60
Rot. Bonds4

About N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide

N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (PubChem CID 9177248) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
PubChem CID9177248
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC NameN-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
SMILESCc1sc2nc(CC(=O)N/N=C\[C@@H]3CC=CCC3)[nH]c(=O)c2c1C
InChIInChI=1S/C17H20N4O2S/c1-10-11(2)24-17-15(10)16(23)19-13(20-17)8-14(22)21-18-9-12-6-4-3-5-7-12/h3-4,9,12H,5-8H2,1-2H3,(H,21,22)(H,19,20,23)/b18-9-/t12-/m1/s1
InChIKeyHAPCBZNICRYYPN-HALGXTDHSA-N
XLogP2.60
TPSA87.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177304
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(Z)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]acetamide
CID 9177265
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[[(3R)-3-ethylcyclopentylidene]amino]acetamide
CID 129448484
N-[(E)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 8785074
N-[(E)-(4-chloro-3-nitrophenyl)methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 42995693
N-(2,3-dihydrochromen-4-ylideneamino)-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177345
2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)-N-[(E)-(3-phenylmethoxyphenyl)methylideneamino]acetamide
CID 55352687
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-methylphenyl)thiourea
CID 8601804
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide
CID 9177323
N-(cyclohex-3-en-1-ylmethylideneamino)hexanamide
CID 5053331
1-[[2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetyl]amino]-3-(4-ethylphenyl)thiourea
CID 8601822
N'-[2-(4-chlorophenoxy)acetyl]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetohydrazide
CID 4808802

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide (CID 9177248) is N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is Cc1sc2nc(CC(=O)N/N=C\[C@@H]3CC=CCC3)[nH]c(=O)c2c1C.
What is the InChIKey of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
The InChIKey is HAPCBZNICRYYPN-HALGXTDHSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-10-11(2)24-17-15(10)16(23)19-13(20-17)8-14(22)21-18-9-12-6-4-3-5-7-12/h3-4,9,12H,5-8H2,1-2H3,(H,21,22)(H,19,20,23)/b18-9-/t12-/m1/s1.
What are the key properties of N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide?
N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide has a molecular weight of 344.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-2-(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 9177248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).