N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

C21H20N2O3S2 — CID 55433586

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C21H20N2O3S2/c24-20(22-12-14-3-4-16-17(11-14)26-9-8-25-16)19-15-5-10-27-13-18(15)28-21(19)23-6-1-2-7-23/h1-4,6-7,11H,5,8-10,12-13H2,(H,22,24)
InChIKeyOAZCBLVCIBBMQU-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.03
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (PubChem CID 55433586) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
PubChem CID55433586
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCSC2
InChIInChI=1S/C21H20N2O3S2/c24-20(22-12-14-3-4-16-17(11-14)26-9-8-25-16)19-15-5-10-27-13-18(15)28-21(19)23-6-1-2-7-23/h1-4,6-7,11H,5,8-10,12-13H2,(H,22,24)
InChIKeyOAZCBLVCIBBMQU-UHFFFAOYSA-N
XLogP4.03
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
CID 7131406
N-[3-(morpholine-4-carbonyl)phenyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 55797175
N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 17401502
N-(2,5-diethoxyphenyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide
CID 46632467
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
CID 31136944
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-benzyl-2-[(E)-2,3-dihydro-1,4-benzodioxin-6-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 22525432
(3-anilinopyrrolidin-1-yl)-(2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-yl)methanone
CID 56581064
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(methylamino)propanamide
CID 55096613
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(furan-3-ylmethyl)urea
CID 51083551
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
CID 27761113

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide (CID 55433586) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is O=C(NCc1ccc2c(c1)OCCO2)c1c(-n2cccc2)sc2c1CCSC2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
The InChIKey is OAZCBLVCIBBMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c24-20(22-12-14-3-4-16-17(11-14)26-9-8-25-16)19-15-5-10-27-13-18(15)28-21(19)23-6-1-2-7-23/h1-4,6-7,11H,5,8-10,12-13H2,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-pyrrol-1-yl-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxamide is sourced from PubChem (CID 55433586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).