5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

C26H17Cl2N5O3S2 — CID 135682228

IUPAC5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(-c3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c3C#N)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H17Cl2N5O3S2/c1-14-20-12-17(28)7-10-22(20)37-25(14)38(35,36)33-19-4-2-3-15(11-19)23-21(13-29)24(34)32-26(31-23)30-18-8-5-16(27)6-9-18/h2-12,33H,1H3,(H2,30,31,32,34)
InChIKeyRBXFWNWNRFRWEP-UHFFFAOYSA-N
MW582.49 g/mol
LogP6.68
Rot. Bonds6

About 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide

5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (PubChem CID 135682228) has the molecular formula C26H17Cl2N5O3S2 and a molecular weight of 582.49 g/mol. Its IUPAC name is 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
PubChem CID135682228
Molecular FormulaC26H17Cl2N5O3S2
Molecular Weight582.49 g/mol
Exact Mass581.01
IUPAC Name5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide
SMILESCc1c(S(=O)(=O)Nc2cccc(-c3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c3C#N)c2)sc2ccc(Cl)cc12
InChIInChI=1S/C26H17Cl2N5O3S2/c1-14-20-12-17(28)7-10-22(20)37-25(14)38(35,36)33-19-4-2-3-15(11-19)23-21(13-29)24(34)32-26(31-23)30-18-8-5-16(27)6-9-18/h2-12,33H,1H3,(H2,30,31,32,34)
InChIKeyRBXFWNWNRFRWEP-UHFFFAOYSA-N
XLogP6.68
TPSA127.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.49
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide (CID 135682228) is 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is Cc1c(S(=O)(=O)Nc2cccc(-c3nc(Nc4ccc(Cl)cc4)[nH]c(=O)c3C#N)c2)sc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
The InChIKey is RBXFWNWNRFRWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N5O3S2/c1-14-20-12-17(28)7-10-22(20)37-25(14)38(35,36)33-19-4-2-3-15(11-19)23-21(13-29)24(34)32-26(31-23)30-18-8-5-16(27)6-9-18/h2-12,33H,1H3,(H2,30,31,32,34).
What are the key properties of 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide?
5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide has a molecular weight of 582.49 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[2-(4-chloroanilino)-5-cyano-6-oxo-1H-pyrimidin-4-yl]phenyl]-3-methyl-1-benzothiophene-2-sulfonamide is sourced from PubChem (CID 135682228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).