N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

C23H15ClN4O4S — CID 55778860

IUPACN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H15ClN4O4S/c1-11-17-20(25-10-27(2)23(17)32)33-18(11)19(29)26-12-7-8-16(15(24)9-12)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-10H,1-2H3,(H,26,29)
InChIKeyGRNWTZPKHDMLPR-UHFFFAOYSA-N
MW478.92 g/mol
LogP4.01
Rot. Bonds3

About N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide

N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 55778860) has the molecular formula C23H15ClN4O4S and a molecular weight of 478.92 g/mol. Its IUPAC name is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID55778860
Molecular FormulaC23H15ClN4O4S
Molecular Weight478.92 g/mol
Exact Mass478.05
IUPAC NameN-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)sc2ncn(C)c(=O)c12
InChIInChI=1S/C23H15ClN4O4S/c1-11-17-20(25-10-27(2)23(17)32)33-18(11)19(29)26-12-7-8-16(15(24)9-12)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-10H,1-2H3,(H,26,29)
InChIKeyGRNWTZPKHDMLPR-UHFFFAOYSA-N
XLogP4.01
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.92
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 23828047
N-[3-chloro-4-(difluoromethoxy)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26587290
3,5-dimethyl-N-[3-(methylcarbamoyl)phenyl]-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 18146247
3,5-dimethyl-4-oxo-N-(2-phenylpyrimidin-5-yl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 134009535
N-[3-(cyclopropanecarbonylamino)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 38325807
N-(1H-indazol-5-yl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 134050835
3,5-dimethyl-4-oxo-N-(2-thiophen-2-ylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 51287124
3,5-dimethyl-4-oxo-N-[4-(propan-2-ylcarbamoylamino)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 38197107
N-(2-fluoro-4-methylphenyl)-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 26692384
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 78889380
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 42118298
N-[2-(dimethylcarbamoyl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 55613008

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide (CID 55778860) is N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2ccc(N3C(=O)c4ccccc4C3=O)c(Cl)c2)sc2ncn(C)c(=O)c12.
What is the InChIKey of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GRNWTZPKHDMLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15ClN4O4S/c1-11-17-20(25-10-27(2)23(17)32)33-18(11)19(29)26-12-7-8-16(15(24)9-12)28-21(30)13-5-3-4-6-14(13)22(28)31/h3-10H,1-2H3,(H,26,29).
What are the key properties of N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide?
N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 478.92 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(1,3-dioxoisoindol-2-yl)phenyl]-3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 55778860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).