(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

C18H16ClN3O3S — CID 59089477

IUPAC(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESC[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)c(Cl)cc21
InChIInChI=1S/C18H16ClN3O3S/c1-10-4-7-26(24,25)16-9-13(14(19)8-12(10)16)18(23)22-15-3-6-21-17-11(15)2-5-20-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,20,21,22,23)/t10-/m0/s1
InChIKeyBKGUMNJWRTXCFW-JTQLQIEISA-N
MW389.86 g/mol
LogP3.75
Rot. Bonds2

About (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide

(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide (PubChem CID 59089477) has the molecular formula C18H16ClN3O3S and a molecular weight of 389.86 g/mol. Its IUPAC name is (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.

Molecular Properties

Compound Name(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
PubChem CID59089477
Molecular FormulaC18H16ClN3O3S
Molecular Weight389.86 g/mol
Exact Mass389.06
IUPAC Name(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide
SMILESC[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)c(Cl)cc21
InChIInChI=1S/C18H16ClN3O3S/c1-10-4-7-26(24,25)16-9-13(14(19)8-12(10)16)18(23)22-15-3-6-21-17-11(15)2-5-20-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,20,21,22,23)/t10-/m0/s1
InChIKeyBKGUMNJWRTXCFW-JTQLQIEISA-N
XLogP3.75
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The IUPAC name of (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide (CID 59089477) is (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide.
What is the SMILES notation for (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The canonical SMILES for (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is C[C@H]1CCS(=O)(=O)c2cc(C(=O)Nc3ccnc4[nH]ccc34)c(Cl)cc21.
What is the InChIKey of (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
The InChIKey is BKGUMNJWRTXCFW-JTQLQIEISA-N. The full InChI is InChI=1S/C18H16ClN3O3S/c1-10-4-7-26(24,25)16-9-13(14(19)8-12(10)16)18(23)22-15-3-6-21-17-11(15)2-5-20-17/h2-3,5-6,8-10H,4,7H2,1H3,(H2,20,21,22,23)/t10-/m0/s1.
What are the key properties of (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide?
(4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide has a molecular weight of 389.86 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-methyl-1,1-dioxo-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)-3,4-dihydro-2H-thiochromene-7-carboxamide is sourced from PubChem (CID 59089477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).