(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C18H20N2O3S — CID 97148603

IUPAC(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@H](C(=O)NCCSc1ccccn1)C2
InChIInChI=1S/C18H20N2O3S/c1-22-15-6-4-5-13-11-14(12-23-17(13)15)18(21)20-9-10-24-16-7-2-3-8-19-16/h2-8,14H,9-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyUWCAGEBUQBXAFW-CQSZACIVSA-N
MW344.44 g/mol
LogP2.55
Rot. Bonds6

About (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 97148603) has the molecular formula C18H20N2O3S and a molecular weight of 344.44 g/mol. Its IUPAC name is (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID97148603
Molecular FormulaC18H20N2O3S
Molecular Weight344.44 g/mol
Exact Mass344.12
IUPAC Name(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOc1cccc2c1OC[C@H](C(=O)NCCSc1ccccn1)C2
InChIInChI=1S/C18H20N2O3S/c1-22-15-6-4-5-13-11-14(12-23-17(13)15)18(21)20-9-10-24-16-7-2-3-8-19-16/h2-8,14H,9-12H2,1H3,(H,20,21)/t14-/m1/s1
InChIKeyUWCAGEBUQBXAFW-CQSZACIVSA-N
XLogP2.55
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.55
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

(3S)-8-methoxy-N-(2-propylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 97115385
(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
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
(3R)-N-[2-(1H-imidazol-5-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97142689
(3S)-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97139845
(3R)-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 97110056
(3S)-8-methoxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 97190367
(3S)-8-methoxy-N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 136861463
(3R)-8-methoxy-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 7023638
N-[(2-imidazol-1-yl-3-pyridinyl)methyl]-8-methoxy-3,4-dihydro-2H-chromene-3-carboxamide
CID 56718456

Frequently Asked Questions

What is the IUPAC name of (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 97148603) is (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide is COc1cccc2c1OC[C@H](C(=O)NCCSc1ccccn1)C2.
What is the InChIKey of (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is UWCAGEBUQBXAFW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O3S/c1-22-15-6-4-5-13-11-14(12-23-17(13)15)18(21)20-9-10-24-16-7-2-3-8-19-16/h2-8,14H,9-12H2,1H3,(H,20,21)/t14-/m1/s1.
What are the key properties of (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-methoxy-N-(2-pyridin-2-ylsulfanylethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 97148603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).