1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one

C20H21N5OS — CID 8826670

IUPAC1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H21N5OS/c1-12-14(3)27-20-18(12)19(21-11-22-20)24-23-13(2)15-6-4-7-16(10-15)25-9-5-8-17(25)26/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,21,22,24)/b23-13-
InChIKeyKJESQLKEQIUITH-QRVIBDJDSA-N
MW379.49 g/mol
LogP4.27
Rot. Bonds4

About 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one

1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one (PubChem CID 8826670) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
PubChem CID8826670
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC Name1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1cccc(N2CCCC2=O)c1
InChIInChI=1S/C20H21N5OS/c1-12-14(3)27-20-18(12)19(21-11-22-20)24-23-13(2)15-6-4-7-16(10-15)25-9-5-8-17(25)26/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,21,22,24)/b23-13-
InChIKeyKJESQLKEQIUITH-QRVIBDJDSA-N
XLogP4.27
TPSA70.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(3-aminophenyl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 7966290
1-[3-[C-methyl-N-(pyridin-2-ylamino)carbonimidoyl]phenyl]pyrrolidin-2-one
CID 71901547
5,6-dimethyl-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 7966291
4-methyl-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzenesulfonamide
CID 8826083
3-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8860986
4-hydroxy-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]benzamide
CID 8826078
5,6-dimethyl-N-(pentan-3-ylideneamino)thieno[2,3-d]pyrimidin-4-amine
CID 9409217
3-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 2791328
2-[(E)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-4-fluorophenol
CID 135758737
2-(2-oxoazepan-1-yl)-N-[(Z)-1-[3-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]acetamide
CID 8862777
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6218153
N-(5-methyl-2-pyridinyl)-3-(2-oxopyrrolidin-1-yl)benzamide
CID 51250769

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one (CID 8826670) is 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one is C/C(=N/Nc1ncnc2sc(C)c(C)c12)c1cccc(N2CCCC2=O)c1.
What is the InChIKey of 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one?
The InChIKey is KJESQLKEQIUITH-QRVIBDJDSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-12-14(3)27-20-18(12)19(21-11-22-20)24-23-13(2)15-6-4-7-16(10-15)25-9-5-8-17(25)26/h4,6-7,10-11H,5,8-9H2,1-3H3,(H,21,22,24)/b23-13-.
What are the key properties of 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one?
1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one has a molecular weight of 379.49 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 8826670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).