N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide

C32H33ClN4O4S2 — CID 86763113

IUPACN-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cc(-c2cnn(C)c2)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C32H33ClN4O4S2/c1-19(2)41-28-11-20(22-17-34-37(5)18-22)9-23(15-28)32(3,4)24-13-25(33)16-27(14-24)35-31(38)30-12-21-10-26(36-43(6,39)40)7-8-29(21)42-30/h7-19,36H,1-6H3,(H,35,38)
InChIKeyYXLORHQURFCQSR-UHFFFAOYSA-N
MW637.23 g/mol
LogP7.69
Rot. Bonds9

About N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide

N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide (PubChem CID 86763113) has the molecular formula C32H33ClN4O4S2 and a molecular weight of 637.23 g/mol. Its IUPAC name is N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
PubChem CID86763113
Molecular FormulaC32H33ClN4O4S2
Molecular Weight637.23 g/mol
Exact Mass636.16
IUPAC NameN-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide
SMILESCC(C)Oc1cc(-c2cnn(C)c2)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1
InChIInChI=1S/C32H33ClN4O4S2/c1-19(2)41-28-11-20(22-17-34-37(5)18-22)9-23(15-28)32(3,4)24-13-25(33)16-27(14-24)35-31(38)30-12-21-10-26(36-43(6,39)40)7-8-29(21)42-30/h7-19,36H,1-6H3,(H,35,38)
InChIKeyYXLORHQURFCQSR-UHFFFAOYSA-N
XLogP7.69
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.23
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide (CID 86763113) is N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide is CC(C)Oc1cc(-c2cnn(C)c2)cc(C(C)(C)c2cc(Cl)cc(NC(=O)c3cc4cc(NS(C)(=O)=O)ccc4s3)c2)c1.
What is the InChIKey of N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
The InChIKey is YXLORHQURFCQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN4O4S2/c1-19(2)41-28-11-20(22-17-34-37(5)18-22)9-23(15-28)32(3,4)24-13-25(33)16-27(14-24)35-31(38)30-12-21-10-26(36-43(6,39)40)7-8-29(21)42-30/h7-19,36H,1-6H3,(H,35,38).
What are the key properties of N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide?
N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide has a molecular weight of 637.23 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-5-[2-[3-(1-methylpyrazol-4-yl)-5-propan-2-yloxyphenyl]propan-2-yl]phenyl]-5-(methanesulfonamido)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 86763113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).