N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide

C23H21N3O3S2 — CID 52672455

IUPACN-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2csc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)[nH]c(=O)c23)cc1C
InChIInChI=1S/C23H21N3O3S2/c1-13-3-4-16(11-14(13)2)19-12-30-23-20(19)22(27)24-21(25-23)15-5-9-18(10-6-15)31(28,29)26-17-7-8-17/h3-6,9-12,17,26H,7-8H2,1-2H3,(H,24,25,27)
InChIKeyWSGRBBLEONXZSZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP4.38
Rot. Bonds5

About N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide

N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide (PubChem CID 52672455) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide
PubChem CID52672455
Molecular FormulaC23H21N3O3S2
Molecular Weight451.57 g/mol
Exact Mass451.10
IUPAC NameN-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide
SMILESCc1ccc(-c2csc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)[nH]c(=O)c23)cc1C
InChIInChI=1S/C23H21N3O3S2/c1-13-3-4-16(11-14(13)2)19-12-30-23-20(19)22(27)24-21(25-23)15-5-9-18(10-6-15)31(28,29)26-17-7-8-17/h3-6,9-12,17,26H,7-8H2,1-2H3,(H,24,25,27)
InChIKeyWSGRBBLEONXZSZ-UHFFFAOYSA-N
XLogP4.38
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide (CID 52672455) is N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide is Cc1ccc(-c2csc3nc(-c4ccc(S(=O)(=O)NC5CC5)cc4)[nH]c(=O)c23)cc1C.
What is the InChIKey of N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is WSGRBBLEONXZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-13-3-4-16(11-14(13)2)19-12-30-23-20(19)22(27)24-21(25-23)15-5-9-18(10-6-15)31(28,29)26-17-7-8-17/h3-6,9-12,17,26H,7-8H2,1-2H3,(H,24,25,27).
What are the key properties of N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide?
N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 451.57 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[5-(3,4-dimethylphenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 52672455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).