N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

C20H21NO2S2 — CID 134041326

IUPACN-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)C1COc2ccccc2C1
InChIInChI=1S/C20H21NO2S2/c22-19(16-11-14-5-1-2-8-18(14)23-13-16)21-17-7-3-6-15(12-17)20-24-9-4-10-25-20/h1-3,5-8,12,16,20H,4,9-11,13H2,(H,21,22)
InChIKeyFJHMVSDQQKHUSL-UHFFFAOYSA-N
MW371.53 g/mol
LogP4.75
Rot. Bonds3

About N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide

N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 134041326) has the molecular formula C20H21NO2S2 and a molecular weight of 371.53 g/mol. Its IUPAC name is N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID134041326
Molecular FormulaC20H21NO2S2
Molecular Weight371.53 g/mol
Exact Mass371.10
IUPAC NameN-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESO=C(Nc1cccc(C2SCCCS2)c1)C1COc2ccccc2C1
InChIInChI=1S/C20H21NO2S2/c22-19(16-11-14-5-1-2-8-18(14)23-13-16)21-17-7-3-6-15(12-17)20-24-9-4-10-25-20/h1-3,5-8,12,16,20H,4,9-11,13H2,(H,21,22)
InChIKeyFJHMVSDQQKHUSL-UHFFFAOYSA-N
XLogP4.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-fluorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 16648344
(3S)-N-(3-iodophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 9245036
(3S)-N-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 40840529
N-[3-(methylaminomethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;hydrochloride
CID 119441088
N-[3-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134041040
N-(4-bromophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578129
ethyl 3-(3,4-dihydro-2H-chromene-3-carbonylamino)benzoate
CID 134041128
N-(3-amino-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057628
N-(3-amino-4-chlorophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 62057632
(3S)-N-(3-acetamido-4-methylphenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95153639
N-[4-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 64795048
N-[3-(1H-benzimidazol-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 134040998

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 134041326) is N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is O=C(Nc1cccc(C2SCCCS2)c1)C1COc2ccccc2C1.
What is the InChIKey of N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is FJHMVSDQQKHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO2S2/c22-19(16-11-14-5-1-2-8-18(14)23-13-16)21-17-7-3-6-15(12-17)20-24-9-4-10-25-20/h1-3,5-8,12,16,20H,4,9-11,13H2,(H,21,22).
What are the key properties of N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide?
N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 371.53 g/mol, XLogP of 4.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dithian-2-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 134041326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).