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

C20H21N3O2S2 — CID 131670586

IUPAC7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCc1ccc(CN2CC3c4cc(-c5cnn(C)c5)ccc4S(=O)(=O)C3C2)s1
InChIInChI=1S/C20H21N3O2S2/c1-13-3-5-16(26-13)10-23-11-18-17-7-14(15-8-21-22(2)9-15)4-6-19(17)27(24,25)20(18)12-23/h3-9,18,20H,10-12H2,1-2H3
InChIKeyWCBGMPPXOHHASX-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.21
Rot. Bonds3

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

7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (PubChem CID 131670586) has the molecular formula C20H21N3O2S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.

Molecular Properties

Compound Name7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
PubChem CID131670586
Molecular FormulaC20H21N3O2S2
Molecular Weight399.54 g/mol
Exact Mass399.11
IUPAC Name7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide
SMILESCc1ccc(CN2CC3c4cc(-c5cnn(C)c5)ccc4S(=O)(=O)C3C2)s1
InChIInChI=1S/C20H21N3O2S2/c1-13-3-5-16(26-13)10-23-11-18-17-7-14(15-8-21-22(2)9-15)4-6-19(17)27(24,25)20(18)12-23/h3-9,18,20H,10-12H2,1-2H3
InChIKeyWCBGMPPXOHHASX-UHFFFAOYSA-N
XLogP3.21
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The IUPAC name of 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide (CID 131670586) is 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide.
What is the SMILES notation for 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The canonical SMILES for 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is Cc1ccc(CN2CC3c4cc(-c5cnn(C)c5)ccc4S(=O)(=O)C3C2)s1.
What is the InChIKey of 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
The InChIKey is WCBGMPPXOHHASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2S2/c1-13-3-5-16(26-13)10-23-11-18-17-7-14(15-8-21-22(2)9-15)4-6-19(17)27(24,25)20(18)12-23/h3-9,18,20H,10-12H2,1-2H3.
What are the key properties of 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide?
7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide has a molecular weight of 399.54 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylpyrazol-4-yl)-2-[(5-methylthiophen-2-yl)methyl]-1,3,3a,8b-tetrahydro-[1]benzothiolo[2,3-c]pyrrole 4,4-dioxide is sourced from PubChem (CID 131670586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).