5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

C27H19N5O3S — CID 55352870

IUPAC5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4oc3=O)c(=O)c2c1C
InChIInChI=1S/C27H19N5O3S/c1-16-17(2)36-25-23(16)26(33)32(15-28-25)29-13-19-14-31(20-9-4-3-5-10-20)30-24(19)21-12-18-8-6-7-11-22(18)35-27(21)34/h3-15H,1-2H3/b29-13+
InChIKeySXPRJAQYXKUNRY-VFLNYLIXSA-N
MW493.55 g/mol
LogP4.92
Rot. Bonds4

About 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one

5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (PubChem CID 55352870) has the molecular formula C27H19N5O3S and a molecular weight of 493.55 g/mol. Its IUPAC name is 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
PubChem CID55352870
Molecular FormulaC27H19N5O3S
Molecular Weight493.55 g/mol
Exact Mass493.12
IUPAC Name5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one
SMILESCc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4oc3=O)c(=O)c2c1C
InChIInChI=1S/C27H19N5O3S/c1-16-17(2)36-25-23(16)26(33)32(15-28-25)29-13-19-14-31(20-9-4-3-5-10-20)30-24(19)21-12-18-8-6-7-11-22(18)35-27(21)34/h3-15H,1-2H3/b29-13+
InChIKeySXPRJAQYXKUNRY-VFLNYLIXSA-N
XLogP4.92
TPSA95.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-phenyl-4-[(Z)-1,2,4-triazol-4-yliminomethyl]pyrazol-3-yl]chromen-2-one
CID 9014471
3-[4-(benzyliminomethyl)-1-phenylpyrazol-3-yl]chromen-2-one
CID 2319465
3-[4-[(4-hydroxyphenyl)iminomethyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 5083663
3-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 3586779
3-[4-[[(3-methyl-1,3-benzothiazol-2-ylidene)hydrazinylidene]methyl]-1-phenylpyrazol-3-yl]chromen-2-one
CID 2436493
3-[1-phenyl-4-[[4-(N-propan-2-ylanilino)phenyl]iminomethyl]pyrazol-3-yl]chromen-2-one
CID 23797018
N-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 5234334
2,5-dimethyl-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]furan-3-carboxamide
CID 6903034
N,N-diethyl-5-methyl-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzenesulfonamide
CID 23931111
2-chloro-N-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 75460469
(Z)-1-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(1,2,4-triazol-4-yl)methanimine
CID 9014474
3-[1-phenyl-4-[[[4-(trifluoromethoxy)phenyl]hydrazinylidene]methyl]pyrazol-3-yl]chromen-2-one
CID 71900301

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one (CID 55352870) is 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is Cc1sc2ncn(/N=C/c3cn(-c4ccccc4)nc3-c3cc4ccccc4oc3=O)c(=O)c2c1C.
What is the InChIKey of 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is SXPRJAQYXKUNRY-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H19N5O3S/c1-16-17(2)36-25-23(16)26(33)32(15-28-25)29-13-19-14-31(20-9-4-3-5-10-20)30-24(19)21-12-18-8-6-7-11-22(18)35-27(21)34/h3-15H,1-2H3/b29-13+.
What are the key properties of 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one?
5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 493.55 g/mol, XLogP of 4.92, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-[(E)-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 55352870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).