3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide

C24H24N6OS2 — CID 46808443

IUPAC3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nnc1Sc1nc(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C24H24N6OS2/c1-30-20(14-12-18(25)31)28-29-24(30)33-23-21-16-9-5-6-10-17(16)32-22(21)26-19(27-23)13-11-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12,14H2,1H3,(H2,25,31)/b13-11+
InChIKeyPBVFOYHAVUCOEU-ACCUITESSA-N
MW476.63 g/mol
LogP4.44
Rot. Bonds7

About 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide

3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide (PubChem CID 46808443) has the molecular formula C24H24N6OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide.

Molecular Properties

Compound Name3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide
PubChem CID46808443
Molecular FormulaC24H24N6OS2
Molecular Weight476.63 g/mol
Exact Mass476.15
IUPAC Name3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide
SMILESCn1c(CCC(N)=O)nnc1Sc1nc(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C24H24N6OS2/c1-30-20(14-12-18(25)31)28-29-24(30)33-23-21-16-9-5-6-10-17(16)32-22(21)26-19(27-23)13-11-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12,14H2,1H3,(H2,25,31)/b13-11+
InChIKeyPBVFOYHAVUCOEU-ACCUITESSA-N
XLogP4.44
TPSA99.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide with MolForge

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Related Compounds

4-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperazine-2-carboxamide
CID 42927911
N-[1-[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 133278144
2-ethyl-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 1039342
2-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)sulfanyl]-1-phenylethanone
CID 3150661
4-[3-[5-[[2-[(E)-2-(4-bromophenyl)ethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]phenyl]sulfonylmorpholine
CID 166353357
3-methyl-2-(4-oxo-4-phenylbutyl)sulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 112773870
2-[4-oxo-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]-3-phenylpropanoic acid
CID 71740689
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-phenylethanone
CID 1079802
2-[(7-ethyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 3203849
N-[(3-cyclopropylpyrrolidin-3-yl)methyl]-2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 166320114
N-benzyl-2-[(3-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 4814149
2-[(7-benzyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaen-5-yl)sulfanyl]-1-pyrrolidin-1-ylethanone
CID 3218880

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide?
The IUPAC name of 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide (CID 46808443) is 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide.
What is the SMILES notation for 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide?
The canonical SMILES for 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide is Cn1c(CCC(N)=O)nnc1Sc1nc(/C=C/c2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide?
The InChIKey is PBVFOYHAVUCOEU-ACCUITESSA-N. The full InChI is InChI=1S/C24H24N6OS2/c1-30-20(14-12-18(25)31)28-29-24(30)33-23-21-16-9-5-6-10-17(16)32-22(21)26-19(27-23)13-11-15-7-3-2-4-8-15/h2-4,7-8,11,13H,5-6,9-10,12,14H2,1H3,(H2,25,31)/b13-11+.
What are the key properties of 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide?
3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide has a molecular weight of 476.63 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-5-[[2-[(E)-2-phenylethenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]sulfanyl]-1,2,4-triazol-3-yl]propanamide is sourced from PubChem (CID 46808443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).