2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

C21H20N2O2S2 — CID 131673148

IUPAC2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCc1ccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)s1
InChIInChI=1S/C21H20N2O2S2/c1-14-4-6-17(26-14)11-23-12-19-18-9-15(16-3-2-8-22-10-16)5-7-20(18)27(24,25)21(19)13-23/h2-10,19,21H,11-13H2,1H3
InChIKeyGHRPBCLNQXBDAO-UHFFFAOYSA-N
MW396.54 g/mol
LogP3.87
Rot. Bonds3

About 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide

2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (PubChem CID 131673148) has the molecular formula C21H20N2O2S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.

Molecular Properties

Compound Name2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
PubChem CID131673148
Molecular FormulaC21H20N2O2S2
Molecular Weight396.54 g/mol
Exact Mass396.10
IUPAC Name2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCc1ccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)s1
InChIInChI=1S/C21H20N2O2S2/c1-14-4-6-17(26-14)11-23-12-19-18-9-15(16-3-2-8-22-10-16)5-7-20(18)27(24,25)21(19)13-23/h2-10,19,21H,11-13H2,1H3
InChIKeyGHRPBCLNQXBDAO-UHFFFAOYSA-N
XLogP3.87
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The IUPAC name of 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (CID 131673148) is 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.
What is the SMILES notation for 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The canonical SMILES for 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is Cc1ccc(CN2CC3c4cc(-c5cccnc5)ccc4S(=O)(=O)C3C2)s1.
What is the InChIKey of 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The InChIKey is GHRPBCLNQXBDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S2/c1-14-4-6-17(26-14)11-23-12-19-18-9-15(16-3-2-8-22-10-16)5-7-20(18)27(24,25)21(19)13-23/h2-10,19,21H,11-13H2,1H3.
What are the key properties of 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide has a molecular weight of 396.54 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methylthiophen-2-yl)methyl]-7-pyridin-3-yl-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is sourced from PubChem (CID 131673148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).