(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C16H23NO3S — CID 97115385

IUPAC(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCSCCNC(=O)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C16H23NO3S/c1-3-8-21-9-7-17-16(18)13-10-12-5-4-6-14(19-2)15(12)20-11-13/h4-6,13H,3,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOZAVJSTZIRETCA-ZDUSSCGKSA-N
MW309.43 g/mol
LogP2.51
Rot. Bonds7

About (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97115385) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97115385
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Name(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCSCCNC(=O)[C@@H]1COc2c(cccc2OC)C1
InChIInChI=1S/C16H23NO3S/c1-3-8-21-9-7-17-16(18)13-10-12-5-4-6-14(19-2)15(12)20-11-13/h4-6,13H,3,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1
InChIKeyOZAVJSTZIRETCA-ZDUSSCGKSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97148603
(3S)-N-[2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97187292
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97142689
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
N-[2-(1H-benzimidazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 70767537
N-[2-(1,3-benzothiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 50964204
(3R)-N-[3-(1,3-benzoxazol-2-yl)propyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97128800
8-methoxy-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 72927823
(3S)-8-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97190367
N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 72863634
(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136861463

Frequently Asked Questions

What is the IUPAC name of (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 97115385) is (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide is CCCSCCNC(=O)[C@@H]1COc2c(cccc2OC)C1.
What is the InChIKey of (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is OZAVJSTZIRETCA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-8-21-9-7-17-16(18)13-10-12-5-4-6-14(19-2)15(12)20-11-13/h4-6,13H,3,7-11H2,1-2H3,(H,17,18)/t13-/m0/s1.
What are the key properties of (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 309.43 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97115385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).