[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

C21H25N3O4S2 — CID 90944641

IUPAC[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCc1cscc1-c1cc(COC(=O)N(C)C(C)(C)C)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-29-14-18(15)19-9-16(12-28-20(25)23(5)21(2,3)4)11-24(19)30(26,27)17-7-6-8-22-10-17/h6-11,13-14H,12H2,1-5H3
InChIKeyHTMQIBOMLJOAST-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.52
Rot. Bonds5

About [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate

[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (PubChem CID 90944641) has the molecular formula C21H25N3O4S2 and a molecular weight of 447.58 g/mol. Its IUPAC name is [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.

Molecular Properties

Compound Name[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
PubChem CID90944641
Molecular FormulaC21H25N3O4S2
Molecular Weight447.58 g/mol
Exact Mass447.13
IUPAC Name[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate
SMILESCc1cscc1-c1cc(COC(=O)N(C)C(C)(C)C)cn1S(=O)(=O)c1cccnc1
InChIInChI=1S/C21H25N3O4S2/c1-15-13-29-14-18(15)19-9-16(12-28-20(25)23(5)21(2,3)4)11-24(19)30(26,27)17-7-6-8-22-10-17/h6-11,13-14H,12H2,1-5H3
InChIKeyHTMQIBOMLJOAST-UHFFFAOYSA-N
XLogP4.52
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The IUPAC name of [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate (CID 90944641) is [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate.
What is the SMILES notation for [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The canonical SMILES for [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is Cc1cscc1-c1cc(COC(=O)N(C)C(C)(C)C)cn1S(=O)(=O)c1cccnc1.
What is the InChIKey of [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
The InChIKey is HTMQIBOMLJOAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S2/c1-15-13-29-14-18(15)19-9-16(12-28-20(25)23(5)21(2,3)4)11-24(19)30(26,27)17-7-6-8-22-10-17/h6-11,13-14H,12H2,1-5H3.
What are the key properties of [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate?
[5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate has a molecular weight of 447.58 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-methylthiophen-3-yl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methyl N-tert-butyl-N-methylcarbamate is sourced from PubChem (CID 90944641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).