N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

C23H27N3O3S2 — CID 2610809

IUPACN,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCCC3
InChIInChI=1S/C23H27N3O3S2/c1-4-25(5-2)19(27)14-30-23-24-21-20(15-10-6-9-13-18(15)31-21)22(28)26(23)16-11-7-8-12-17(16)29-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
InChIKeyRTHZRQCHVJYWDH-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.30
Rot. Bonds7

About N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide

N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2610809) has the molecular formula C23H27N3O3S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2610809
Molecular FormulaC23H27N3O3S2
Molecular Weight457.62 g/mol
Exact Mass457.15
IUPAC NameN,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCCC3
InChIInChI=1S/C23H27N3O3S2/c1-4-25(5-2)19(27)14-30-23-24-21-20(15-10-6-9-13-18(15)31-21)22(28)26(23)16-11-7-8-12-17(16)29-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3
InChIKeyRTHZRQCHVJYWDH-UHFFFAOYSA-N
XLogP4.30
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

11-(2-methoxyphenyl)-10-(2-methylprop-2-enylsulfanyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 1293574
N-carbamoyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2610825
3-(2-methoxyphenyl)-2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2610851
4-[2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetyl]benzonitrile
CID 2379948
3-(2-methoxyphenyl)-2-[(3-propyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 36682664
2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 42794246
3-(2-methoxyphenyl)-2-[[(5S)-2-(4-methoxyphenyl)-4,5-dihydro-1,3-thiazol-5-yl]methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2452261
N-benzyl-N-ethyl-2-[(11-methyl-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 37059286
N-methyl-2-[[4-(2-methylphenyl)-3-oxo-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-5-yl]sulfanyl]acetamide
CID 8663370
3-(2-methoxyphenyl)-2-(2-oxoazepan-3-yl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 24590090
N,N-dimethyl-2-[(12-oxo-11-phenyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)sulfanyl]acetamide
CID 1235012
3-(2-aminophenyl)-2-ethylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46237745

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2610809) is N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1OC)CCCC3.
What is the InChIKey of N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is RTHZRQCHVJYWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S2/c1-4-25(5-2)19(27)14-30-23-24-21-20(15-10-6-9-13-18(15)31-21)22(28)26(23)16-11-7-8-12-17(16)29-3/h7-8,11-12H,4-6,9-10,13-14H2,1-3H3.
What are the key properties of N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 457.62 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[3-(2-methoxyphenyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2610809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).