N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide

C31H38N4O4S2 — CID 164607222

IUPACN-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide
SMILESCCCn1cc(-c2ccc3c(c2)c(C)cn3CC2CCNCC2)c2sc(C(=O)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36)
InChIKeyVJSZEIHADFWXCN-UHFFFAOYSA-N
MW594.80 g/mol
LogP4.71
Rot. Bonds7

About N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide

N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide (PubChem CID 164607222) has the molecular formula C31H38N4O4S2 and a molecular weight of 594.80 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide
PubChem CID164607222
Molecular FormulaC31H38N4O4S2
Molecular Weight594.80 g/mol
Exact Mass594.23
IUPAC NameN-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide
SMILESCCCn1cc(-c2ccc3c(c2)c(C)cn3CC2CCNCC2)c2sc(C(=O)NC3CCS(=O)(=O)CC3)cc2c1=O
InChIInChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36)
InChIKeyVJSZEIHADFWXCN-UHFFFAOYSA-N
XLogP4.71
TPSA102.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.80
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide (CID 164607222) is N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide is CCCn1cc(-c2ccc3c(c2)c(C)cn3CC2CCNCC2)c2sc(C(=O)NC3CCS(=O)(=O)CC3)cc2c1=O.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is VJSZEIHADFWXCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4S2/c1-3-12-34-19-26(22-4-5-27-24(15-22)20(2)17-35(27)18-21-6-10-32-11-7-21)29-25(31(34)37)16-28(40-29)30(36)33-23-8-13-41(38,39)14-9-23/h4-5,15-17,19,21,23,32H,3,6-14,18H2,1-2H3,(H,33,36).
What are the key properties of N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide?
N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 594.80 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-7-[3-methyl-1-(piperidin-4-ylmethyl)indol-5-yl]-4-oxo-5-propylthieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 164607222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).