1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate

C26H24N4O5S3 — CID 123942093

IUPAC1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)NS(C)(=O)=O)CC4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C26H24N4O5S3/c1-16(17-7-5-4-6-8-17)35-25(32)28-23-18(15-27-30(23)2)9-10-19-13-20-21(36-19)14-22(37-20)26(11-12-26)24(31)29-38(3,33)34/h4-8,13-16H,11-12H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOVOWENPUIALESO-UHFFFAOYSA-N
MW568.70 g/mol
LogP4.51
Rot. Bonds6

About 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate

1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate (PubChem CID 123942093) has the molecular formula C26H24N4O5S3 and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate.

Molecular Properties

Compound Name1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate
PubChem CID123942093
Molecular FormulaC26H24N4O5S3
Molecular Weight568.70 g/mol
Exact Mass568.09
IUPAC Name1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate
SMILESCC(OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)NS(C)(=O)=O)CC4)cc3s2)cnn1C)c1ccccc1
InChIInChI=1S/C26H24N4O5S3/c1-16(17-7-5-4-6-8-17)35-25(32)28-23-18(15-27-30(23)2)9-10-19-13-20-21(36-19)14-22(37-20)26(11-12-26)24(31)29-38(3,33)34/h4-8,13-16H,11-12H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyOVOWENPUIALESO-UHFFFAOYSA-N
XLogP4.51
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.70
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate?
The IUPAC name of 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate (CID 123942093) is 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate.
What is the SMILES notation for 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate?
The canonical SMILES for 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate is CC(OC(=O)Nc1c(C#Cc2cc3sc(C4(C(=O)NS(C)(=O)=O)CC4)cc3s2)cnn1C)c1ccccc1.
What is the InChIKey of 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate?
The InChIKey is OVOWENPUIALESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5S3/c1-16(17-7-5-4-6-8-17)35-25(32)28-23-18(15-27-30(23)2)9-10-19-13-20-21(36-19)14-22(37-20)26(11-12-26)24(31)29-38(3,33)34/h4-8,13-16H,11-12H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate?
1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate has a molecular weight of 568.70 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate is sourced from PubChem (CID 123942093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).