2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C21H20N2O4S2 — CID 42654468

IUPAC2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nc3sc4c(c3c(=O)[nH]1)CCCC4)C2
InChIInChI=1S/C21H20N2O4S2/c1-26-13-7-10-8-16(18(24)12(10)9-14(13)27-2)29-21-22-19(25)17-11-5-3-4-6-15(11)28-20(17)23-21/h7,9,16H,3-6,8H2,1-2H3,(H,22,23,25)
InChIKeyTWDZNXLQYQHOPW-UHFFFAOYSA-N
MW428.54 g/mol
LogP3.78
Rot. Bonds4

About 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 42654468) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID42654468
Molecular FormulaC21H20N2O4S2
Molecular Weight428.54 g/mol
Exact Mass428.09
IUPAC Name2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1cc2c(cc1OC)C(=O)C(Sc1nc3sc4c(c3c(=O)[nH]1)CCCC4)C2
InChIInChI=1S/C21H20N2O4S2/c1-26-13-7-10-8-16(18(24)12(10)9-14(13)27-2)29-21-22-19(25)17-11-5-3-4-6-15(11)28-20(17)23-21/h7,9,16H,3-6,8H2,1-2H3,(H,22,23,25)
InChIKeyTWDZNXLQYQHOPW-UHFFFAOYSA-N
XLogP3.78
TPSA81.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[(3R)-2-oxooxolan-3-yl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 784105
5-(3,4-dimethoxyphenyl)-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 3582850
10-[(3,4-dimethoxyphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2411459
10-(2-methoxyethylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 110832817
10-ethylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 3394260
2-[2-(3-methoxyphenyl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 43813695
(2R)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 39340530
2-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2656842
10-[[(2,3-dimethoxyphenyl)methyl-methylamino]methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 2689931
2-[(E)-2-(2,3-dimethoxyphenyl)ethenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8015022
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 1460094
(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl 2,4,5-trimethoxybenzoate
CID 8025635

Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 42654468) is 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1cc2c(cc1OC)C(=O)C(Sc1nc3sc4c(c3c(=O)[nH]1)CCCC4)C2.
What is the InChIKey of 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is TWDZNXLQYQHOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c1-26-13-7-10-8-16(18(24)12(10)9-14(13)27-2)29-21-22-19(25)17-11-5-3-4-6-15(11)28-20(17)23-21/h7,9,16H,3-6,8H2,1-2H3,(H,22,23,25).
What are the key properties of 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 428.54 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)sulfanyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 42654468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).