7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

C21H25ClN2O3S2 — CID 92716718

IUPAC7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1
InChIInChI=1S/C21H25ClN2O3S2/c1-14-4-2-8-24(12-14)9-3-7-23-21(25)18-10-15-13-29(26,27)19-11-16(22)5-6-17(19)20(15)28-18/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyCLHITRWYIVNTAS-AWEZNQCLSA-N
MW453.03 g/mol
LogP4.21
Rot. Bonds5

About 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide

7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (PubChem CID 92716718) has the molecular formula C21H25ClN2O3S2 and a molecular weight of 453.03 g/mol. Its IUPAC name is 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.

Molecular Properties

Compound Name7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
PubChem CID92716718
Molecular FormulaC21H25ClN2O3S2
Molecular Weight453.03 g/mol
Exact Mass452.10
IUPAC Name7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
SMILESC[C@H]1CCCN(CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1
InChIInChI=1S/C21H25ClN2O3S2/c1-14-4-2-8-24(12-14)9-3-7-23-21(25)18-10-15-13-29(26,27)19-11-16(22)5-6-17(19)20(15)28-18/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKeyCLHITRWYIVNTAS-AWEZNQCLSA-N
XLogP4.21
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.03
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

7-chloro-N-[2-[cyclohexyl(methyl)amino]ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602751
4-chloro-2-fluoro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119720
(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromen-2-yl)-(2-methylpiperidin-1-yl)methanone
CID 23602626
N-[3-(3-methylpiperidin-1-yl)propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
CID 20940421
N-[2-(4-methylpiperazin-1-yl)ethyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide
CID 23602501
ethyl 2-[(7-chloro-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carbonyl)amino]propanoate
CID 23602745
4-(5-chlorothiophen-2-yl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-1H-pyrrole-3-carboxamide
CID 52537373
1-(2,5-dichlorobenzoyl)-N-[3-(3-methylpiperidin-1-yl)propyl]pyrrolidine-2-carboxamide
CID 55721754
N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 92869928
3,4-dimethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]benzamide
CID 94119693
3,4-dimethyl-N-[3-(3-methylpiperidin-1-yl)propyl]benzamide
CID 133264409
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4H-thieno[3,2-c]chromene-2-carboxamide
CID 20877886

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The IUPAC name of 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide (CID 92716718) is 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide.
What is the SMILES notation for 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The canonical SMILES for 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is C[C@H]1CCCN(CCCNC(=O)c2cc3c(s2)-c2ccc(Cl)cc2S(=O)(=O)C3)C1.
What is the InChIKey of 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
The InChIKey is CLHITRWYIVNTAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClN2O3S2/c1-14-4-2-8-24(12-14)9-3-7-23-21(25)18-10-15-13-29(26,27)19-11-16(22)5-6-17(19)20(15)28-18/h5-6,10-11,14H,2-4,7-9,12-13H2,1H3,(H,23,25)/t14-/m0/s1.
What are the key properties of 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide?
7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide has a molecular weight of 453.03 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide is sourced from PubChem (CID 92716718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).