3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C17H15N5O2S2 — CID 51229719

IUPAC3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N/N=c2/sc3ccccc3n2C)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H15N5O2S2/c1-9-12-15(18-8-21(2)16(12)24)26-13(9)14(23)19-20-17-22(3)10-6-4-5-7-11(10)25-17/h4-8H,1-3H3,(H,19,23)/b20-17+
InChIKeySTEJOVXIFXLYIB-LVZFUZTISA-N
MW385.47 g/mol
LogP2.10
Rot. Bonds2

About 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 51229719) has the molecular formula C17H15N5O2S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID51229719
Molecular FormulaC17H15N5O2S2
Molecular Weight385.47 g/mol
Exact Mass385.07
IUPAC Name3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)N/N=c2/sc3ccccc3n2C)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H15N5O2S2/c1-9-12-15(18-8-21(2)16(12)24)26-13(9)14(23)19-20-17-22(3)10-6-4-5-7-11(10)25-17/h4-8H,1-3H3,(H,19,23)/b20-17+
InChIKeySTEJOVXIFXLYIB-LVZFUZTISA-N
XLogP2.10
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
3,5-dimethyl-4-oxo-N-phenyl-N-propan-2-ylthieno[2,3-d]pyrimidine-6-carboxamide
CID 87037721
3,5-dimethyl-N-(2-methyl-6-propan-2-ylphenyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26691237
3,5-dimethyl-4-oxo-N-(1-phenylcyclobutyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51273228
3,5-dimethyl-4-oxo-N-(9H-xanthen-9-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 56547416
3,5-dimethyl-4-oxo-N-(2-thiophen-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51287124
3,5-dimethyl-N-(5-methyl-2-pyridinyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18106835
N-[2-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55613008
3,5-dimethyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 51231452
N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
2-bromo-N-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]benzamide
CID 6900940
N-(2-anilino-2-oxo-1-phenylethyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55779226

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 51229719) is 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)N/N=c2/sc3ccccc3n2C)sc2ncn(C)c(=O)c12.
What is the InChIKey of 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is STEJOVXIFXLYIB-LVZFUZTISA-N. The full InChI is InChI=1S/C17H15N5O2S2/c1-9-12-15(18-8-21(2)16(12)24)26-13(9)14(23)19-20-17-22(3)10-6-4-5-7-11(10)25-17/h4-8H,1-3H3,(H,19,23)/b20-17+.
What are the key properties of 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 385.47 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)amino]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 51229719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).