2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

C20H22N4O2S2 — CID 55552186

IUPAC2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCc1nc(C)c2c(C)c(C(=O)NNC(=O)c3cc4c(s3)CCC(C)C4)sc2n1
InChIInChI=1S/C20H22N4O2S2/c1-9-5-6-14-13(7-9)8-15(27-14)18(25)23-24-19(26)17-10(2)16-11(3)21-12(4)22-20(16)28-17/h8-9H,5-7H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGAOAHXRQECHUCS-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.88
Rot. Bonds2

About 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 55552186) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID55552186
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Name2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCc1nc(C)c2c(C)c(C(=O)NNC(=O)c3cc4c(s3)CCC(C)C4)sc2n1
InChIInChI=1S/C20H22N4O2S2/c1-9-5-6-14-13(7-9)8-15(27-14)18(25)23-24-19(26)17-10(2)16-11(3)21-12(4)22-20(16)28-17/h8-9H,5-7H2,1-4H3,(H,23,25)(H,24,26)
InChIKeyGAOAHXRQECHUCS-UHFFFAOYSA-N
XLogP3.88
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]thiadiazole-5-carbohydrazide
CID 9090697
3,5-dimethyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9152915
3-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)-5-propan-2-yl-1,2-oxazole-4-carbohydrazide
CID 84940277
N'-[3-(dimethylamino)benzoyl]-2,4,5-trimethylthieno[2,3-d]pyrimidine-6-carbohydrazide
CID 134019539
N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]pyridine-4-carbohydrazide
CID 7678009
3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153123
3-ethyl-5-methyl-N'-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
CID 9153120
5-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)furan-2-carbohydrazide
CID 51163452
(5S)-N-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 97156049
7-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]imidazo[1,2-a]pyridine-2-carbohydrazide
CID 26784578
(5R)-N'-(5-chloro-2-fluorobenzoyl)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbohydrazide
CID 9090723
2-methyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carbohydrazide
CID 86822827

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (CID 55552186) is 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is Cc1nc(C)c2c(C)c(C(=O)NNC(=O)c3cc4c(s3)CCC(C)C4)sc2n1.
What is the InChIKey of 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is GAOAHXRQECHUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-9-5-6-14-13(7-9)8-15(27-14)18(25)23-24-19(26)17-10(2)16-11(3)21-12(4)22-20(16)28-17/h8-9H,5-7H2,1-4H3,(H,23,25)(H,24,26).
What are the key properties of 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 414.56 g/mol, XLogP of 3.88, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N'-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 55552186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).