(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C15H19NO4S — CID 94020742

IUPAC(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C15H19NO4S/c17-15(16-8-11-5-6-21(18,19)10-11)13-7-12-3-1-2-4-14(12)20-9-13/h1-4,11,13H,5-10H2,(H,16,17)/t11-,13-/m0/s1
InChIKeyZHELTMDUAVAICM-AAEUAGOBSA-N
MW309.39 g/mol
LogP0.79
Rot. Bonds3

About (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 94020742) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID94020742
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2C1
InChIInChI=1S/C15H19NO4S/c17-15(16-8-11-5-6-21(18,19)10-11)13-7-12-3-1-2-4-14(12)20-9-13/h1-4,11,13H,5-10H2,(H,16,17)/t11-,13-/m0/s1
InChIKeyZHELTMDUAVAICM-AAEUAGOBSA-N
XLogP0.79
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

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Related Compounds

N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
N-[(3-aminocyclohexyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 106123604
N-ethyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 42891679
N-[(1-hydroxycyclohexyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64867410
(3R)-N-benzyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 9243365
N-(4-hydroxybutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 106843420
N-(2-bromoprop-2-enyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 113227517
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115362407
(3S)-N-(furan-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97275381
1-[(4R)-3,4-dihydro-2H-chromen-4-yl]-3-[[(3S)-1,1-dioxothiolan-3-yl]methyl]urea
CID 94021388
4-(3,4-dihydro-2H-chromene-3-carbonylamino)butanoic acid
CID 43241764
N-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 115577899

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 94020742) is (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(NC[C@@H]1CCS(=O)(=O)C1)[C@@H]1COc2ccccc2C1.
What is the InChIKey of (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is ZHELTMDUAVAICM-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19NO4S/c17-15(16-8-11-5-6-21(18,19)10-11)13-7-12-3-1-2-4-14(12)20-9-13/h1-4,11,13H,5-10H2,(H,16,17)/t11-,13-/m0/s1.
What are the key properties of (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 309.39 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 94020742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).