2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

C22H25N5O4S2 — CID 30469334

IUPAC2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCc1nc(C)c2c(C)c(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2n1
InChIInChI=1S/C22H25N5O4S2/c1-4-17-23-14(3)18-13(2)19(32-22(18)24-17)21(29)26-25-20(28)15-7-9-16(10-8-15)33(30,31)27-11-5-6-12-27/h7-10H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAJWAVBLTZJELPC-UHFFFAOYSA-N
MW487.61 g/mol
LogP2.73
Rot. Bonds5

About 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide

2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (PubChem CID 30469334) has the molecular formula C22H25N5O4S2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.

Molecular Properties

Compound Name2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
PubChem CID30469334
Molecular FormulaC22H25N5O4S2
Molecular Weight487.61 g/mol
Exact Mass487.13
IUPAC Name2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide
SMILESCCc1nc(C)c2c(C)c(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2n1
InChIInChI=1S/C22H25N5O4S2/c1-4-17-23-14(3)18-13(2)19(32-22(18)24-17)21(29)26-25-20(28)15-7-9-16(10-8-15)33(30,31)27-11-5-6-12-27/h7-10H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29)
InChIKeyAJWAVBLTZJELPC-UHFFFAOYSA-N
XLogP2.73
TPSA121.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.61
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethylphenyl)-4-methyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,3-thiazole-5-carbohydrazide
CID 27688337
2,4,5-trimethyl-N-(4-piperidin-1-ylsulfonylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 55555037
N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 121122580
2,4,5-trimethyl-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 56501551
ethyl 6-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thieno[2,3-d][1,3]thiazole-5-carboxylate
CID 4598099
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
3,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)-1,2-oxazole-4-carbohydrazide
CID 9327405
N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26264709
1-[4-[4-(2-cyclopropyl-4,5-dimethylthieno[2,3-d]pyrimidine-6-carbonyl)piperazin-1-yl]sulfonylphenyl]ethanone
CID 55537367
N-[(2S)-butan-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26532430
diethyl 3-methyl-5-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]thiophene-2,4-dicarboxylate
CID 2883986

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The IUPAC name of 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide (CID 30469334) is 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide.
What is the SMILES notation for 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The canonical SMILES for 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is CCc1nc(C)c2c(C)c(C(=O)NNC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)sc2n1.
What is the InChIKey of 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
The InChIKey is AJWAVBLTZJELPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S2/c1-4-17-23-14(3)18-13(2)19(32-22(18)24-17)21(29)26-25-20(28)15-7-9-16(10-8-15)33(30,31)27-11-5-6-12-27/h7-10H,4-6,11-12H2,1-3H3,(H,25,28)(H,26,29).
What are the key properties of 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide?
2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide has a molecular weight of 487.61 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,5-dimethyl-N'-(4-pyrrolidin-1-ylsulfonylbenzoyl)thieno[2,3-d]pyrimidine-6-carbohydrazide is sourced from PubChem (CID 30469334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).