(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

C19H17NO3S — CID 9117580

IUPAC(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)N[C@H]2CCSc3ccccc32)Cc2ccccc21
InChIInChI=1S/C19H17NO3S/c21-18(16-11-12-5-1-2-6-13(12)19(22)23-16)20-15-9-10-24-17-8-4-3-7-14(15)17/h1-8,15-16H,9-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyRQBBUVYSOZTPMA-HOTGVXAUSA-N
MW339.42 g/mol
LogP3.12
Rot. Bonds2

About (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide

(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (PubChem CID 9117580) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
PubChem CID9117580
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1O[C@H](C(=O)N[C@H]2CCSc3ccccc32)Cc2ccccc21
InChIInChI=1S/C19H17NO3S/c21-18(16-11-12-5-1-2-6-13(12)19(22)23-16)20-15-9-10-24-17-8-4-3-7-14(15)17/h1-8,15-16H,9-11H2,(H,20,21)/t15-,16-/m0/s1
InChIKeyRQBBUVYSOZTPMA-HOTGVXAUSA-N
XLogP3.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 9117579
(3R)-1-oxo-N-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]-3,4-dihydroisochromene-3-carboxamide
CID 94002234
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
N-(1-benzyl-2-oxopyrrolidin-3-yl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 71936343
2-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 64822346
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclopentane-1-carboxamide
CID 66032874
(2S)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9091701
N-benzhydryl-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 51174866
N-(3,4-dihydro-2H-thiochromen-4-yl)-4-oxo-1H-pyridine-3-carboxamide
CID 103336899
3-amino-N-(3,4-dihydro-2H-thiochromen-4-yl)cyclohexane-1-carboxamide
CID 63041813
(3R)-N-(3,4-dihydro-2H-thiochromen-4-yl)piperidine-3-carboxamide
CID 81123604
N-(3,4-dihydro-2H-thiochromen-4-yl)thiomorpholine-3-carboxamide
CID 82906018

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide (CID 9117580) is (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is O=C1O[C@H](C(=O)N[C@H]2CCSc3ccccc32)Cc2ccccc21.
What is the InChIKey of (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is RQBBUVYSOZTPMA-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H17NO3S/c21-18(16-11-12-5-1-2-6-13(12)19(22)23-16)20-15-9-10-24-17-8-4-3-7-14(15)17/h1-8,15-16H,9-11H2,(H,20,21)/t15-,16-/m0/s1.
What are the key properties of (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide?
(3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 339.42 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4S)-3,4-dihydro-2H-thiochromen-4-yl]-1-oxo-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 9117580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).