N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C19H23N3O3S2 — CID 23602501

IUPACN-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C19H23N3O3S2/c1-21-8-10-22(11-9-21)7-6-20-19(23)16-12-14-13-27(24,25)17-5-3-2-4-15(17)18(14)26-16/h2-5,12H,6-11,13H2,1H3,(H,20,23)
InChIKeyNFXKFCGPWGHNHH-UHFFFAOYSA-N
MW405.55 g/mol
LogP1.68
Rot. Bonds4

About N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 23602501) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID23602501
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC NameN-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESCN1CCN(CCNC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1
InChIInChI=1S/C19H23N3O3S2/c1-21-8-10-22(11-9-21)7-6-20-19(23)16-12-14-13-27(24,25)17-5-3-2-4-15(17)18(14)26-16/h2-5,12H,6-11,13H2,1H3,(H,20,23)
InChIKeyNFXKFCGPWGHNHH-UHFFFAOYSA-N
XLogP1.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 23602501) is N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is CN1CCN(CCNC(=O)c2cc3c(s2)-c2ccccc2S(=O)(=O)C3)CC1.
What is the InChIKey of N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is NFXKFCGPWGHNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-21-8-10-22(11-9-21)7-6-20-19(23)16-12-14-13-27(24,25)17-5-3-2-4-15(17)18(14)26-16/h2-5,12H,6-11,13H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 405.55 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 23602501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).