2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H23N5O2S3 — CID 4032380

IUPAC2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)s1
InChIInChI=1S/C22H23N5O2S3/c1-3-29-15-7-5-4-6-14(15)23-21-26-27-22(32-21)30-11-17-24-19(28)18-13-9-8-12(2)10-16(13)31-20(18)25-17/h4-7,12H,3,8-11H2,1-2H3,(H,23,26)(H,24,25,28)
InChIKeyVWWHCBBISHCFBU-UHFFFAOYSA-N
MW485.66 g/mol
LogP5.40
Rot. Bonds7

About 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 4032380) has the molecular formula C22H23N5O2S3 and a molecular weight of 485.66 g/mol. Its IUPAC name is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID4032380
Molecular FormulaC22H23N5O2S3
Molecular Weight485.66 g/mol
Exact Mass485.10
IUPAC Name2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)s1
InChIInChI=1S/C22H23N5O2S3/c1-3-29-15-7-5-4-6-14(15)23-21-26-27-22(32-21)30-11-17-24-19(28)18-13-9-8-12(2)10-16(13)31-20(18)25-17/h4-7,12H,3,8-11H2,1-2H3,(H,23,26)(H,24,25,28)
InChIKeyVWWHCBBISHCFBU-UHFFFAOYSA-N
XLogP5.40
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

(7R)-7-methyl-2-(1,3,4-thiadiazol-2-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2460160
7-methyl-2-(thieno[2,3-d]pyrimidin-4-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3883741
2-[[5-(4-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3873811
(7S)-2-(1,3-benzoxazol-2-ylsulfanylmethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7756425
(7S)-7-methyl-2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390151
N-(2-ethoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 21010544
2-[[(7S)-2-cyclopropyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 25411794
(7S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 41124062
(7S)-2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2390483
(7S)-2-[(4-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928911
(7S)-2-[[5-[(2-fluorophenoxy)methyl]-4-[(2R)-1-methoxypropan-2-yl]-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2413019
(7S)-2-[(2-fluorophenyl)methylsulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 8928913

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 4032380) is 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CCOc1ccccc1Nc1nnc(SCc2nc3sc4c(c3c(=O)[nH]2)CCC(C)C4)s1.
What is the InChIKey of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is VWWHCBBISHCFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S3/c1-3-29-15-7-5-4-6-14(15)23-21-26-27-22(32-21)30-11-17-24-19(28)18-13-9-8-12(2)10-16(13)31-20(18)25-17/h4-7,12H,3,8-11H2,1-2H3,(H,23,26)(H,24,25,28).
What are the key properties of 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 485.66 g/mol, XLogP of 5.40, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-ethoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4032380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).