N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide

C21H13NO5S — CID 4910820

IUPACN-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C21H13NO5S/c23-19-13-4-1-2-6-17(13)28-21(22-20(24)15-5-3-9-25-15)18(19)12-7-8-14-16(10-12)27-11-26-14/h1-10H,11H2,(H,22,24)
InChIKeyLZZQSDSULDFQKJ-UHFFFAOYSA-N
MW391.40 g/mol
LogP4.50
Rot. Bonds3

About N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide

N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide (PubChem CID 4910820) has the molecular formula C21H13NO5S and a molecular weight of 391.40 g/mol. Its IUPAC name is N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide
PubChem CID4910820
Molecular FormulaC21H13NO5S
Molecular Weight391.40 g/mol
Exact Mass391.05
IUPAC NameN-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccco1
InChIInChI=1S/C21H13NO5S/c23-19-13-4-1-2-6-17(13)28-21(22-20(24)15-5-3-9-25-15)18(19)12-7-8-14-16(10-12)27-11-26-14/h1-10H,11H2,(H,22,24)
InChIKeyLZZQSDSULDFQKJ-UHFFFAOYSA-N
XLogP4.50
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.40
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]furan-2-carboxamide
CID 686182
N-[4-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]phenyl]furan-2-carboxamide
CID 9319045
4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
CID 4905212
N-(1,3-benzodioxol-5-ylmethylcarbamoyl)furan-2-carboxamide
CID 110866090
N-[4-[(1,3-benzodioxole-5-carbonylamino)carbamoyl]phenyl]furan-2-carboxamide
CID 9273872
N-[4-(1,3-benzodioxol-5-ylmethylamino)phenyl]furan-2-carboxamide
CID 112982779
N-[3-[(S)-1,3-benzodioxol-5-yl(piperidin-1-yl)methyl]-5-ethylthiophen-2-yl]furan-2-carboxamide
CID 93478916
N-[3-[(S)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-5-methylthiophen-2-yl]furan-2-carboxamide
CID 95060064
N-[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxo-3-phenylpropan-2-yl]furan-2-carboxamide
CID 40939082
N-[3-(1,3-benzodioxol-5-yl)-4-oxochromen-2-yl]-4-tert-butylbenzamide
CID 4909608
N-[3-[(R)-1,3-benzodioxol-5-yl-(pyridin-2-ylamino)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479972
N-[(Z)-3-amino-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 5405356

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide (CID 4910820) is N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide is O=C(Nc1sc2ccccc2c(=O)c1-c1ccc2c(c1)OCO2)c1ccco1.
What is the InChIKey of N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide?
The InChIKey is LZZQSDSULDFQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO5S/c23-19-13-4-1-2-6-17(13)28-21(22-20(24)15-5-3-9-25-15)18(19)12-7-8-14-16(10-12)27-11-26-14/h1-10H,11H2,(H,22,24).
What are the key properties of N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide?
N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide has a molecular weight of 391.40 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzodioxol-5-yl)-4-oxothiochromen-2-yl]furan-2-carboxamide is sourced from PubChem (CID 4910820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).