N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

C29H29N7O3S4 — CID 58497286

IUPACN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
InChIInChI=1S/C29H29N7O3S4/c1-3-24-32-33-29(42-24)34-43(37,38)22-10-4-19(5-11-22)16-25(40)35-12-14-36(15-13-35)27-26-23(17-41-28(26)31-18-30-27)20-6-8-21(39-2)9-7-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,33,34)
InChIKeyKHJXUNUGCFWNIT-UHFFFAOYSA-N
MW651.87 g/mol
LogP5.27
Rot. Bonds9

About N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide

N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (PubChem CID 58497286) has the molecular formula C29H29N7O3S4 and a molecular weight of 651.87 g/mol. Its IUPAC name is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
PubChem CID58497286
Molecular FormulaC29H29N7O3S4
Molecular Weight651.87 g/mol
Exact Mass651.12
IUPAC NameN-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1
InChIInChI=1S/C29H29N7O3S4/c1-3-24-32-33-29(42-24)34-43(37,38)22-10-4-19(5-11-22)16-25(40)35-12-14-36(15-13-35)27-26-23(17-41-28(26)31-18-30-27)20-6-8-21(39-2)9-7-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,33,34)
InChIKeyKHJXUNUGCFWNIT-UHFFFAOYSA-N
XLogP5.27
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500651.87
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[3-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-5-(3-methylphenyl)-1,2,4-triazol-4-yl]acetamide
CID 25567871
2-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 24687469
4-[4-(3,4-Dimethylphenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24980314
1-[4-[4-[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 24981097
4-[4-(4-Methoxyphenyl)piperidin-1-yl]-5-phenylthieno[2,3-d]pyrimidine
CID 89579788
4-(4-Ethylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1186753
4-(4-Benzylpiperazin-1-yl)-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 1189434
5-(4-Methoxyphenyl)-4-(4-phenyl-1-piperazinyl)thieno[2,3-d]pyrimidine
CID 2942960
5-(4-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 16290083
5-(4-methoxyphenyl)-N-(1-methylsulfonylpiperidin-4-yl)thieno[2,3-d]pyrimidin-4-amine
CID 18156182
5-(4-Methoxyphenyl)-4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
CID 24687694
4-[4-(3-Bromophenyl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
CID 24687695

Frequently Asked Questions

What is the IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The IUPAC name of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide (CID 58497286) is N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide.
What is the SMILES notation for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The canonical SMILES for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is CCc1nnc(NS(=O)(=O)c2ccc(CC(=S)N3CCN(c4ncnc5scc(-c6ccc(OC)cc6)c45)CC3)cc2)s1.
What is the InChIKey of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
The InChIKey is KHJXUNUGCFWNIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O3S4/c1-3-24-32-33-29(42-24)34-43(37,38)22-10-4-19(5-11-22)16-25(40)35-12-14-36(15-13-35)27-26-23(17-41-28(26)31-18-30-27)20-6-8-21(39-2)9-7-20/h4-11,17-18H,3,12-16H2,1-2H3,(H,33,34).
What are the key properties of N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide?
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide has a molecular weight of 651.87 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-[2-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-sulfanylideneethyl]benzenesulfonamide is sourced from PubChem (CID 58497286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).