N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide

C25H26N4O2S3 — CID 110659950

IUPACN-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccccc1Nc1nc(SC)nc2sc3c(c12)CCCC3
InChIInChI=1S/C25H26N4O2S3/c1-3-29(17-11-5-4-6-12-17)34(30,31)21-16-10-8-14-19(21)26-23-22-18-13-7-9-15-20(18)33-24(22)28-25(27-23)32-2/h4-6,8,10-12,14,16H,3,7,9,13,15H2,1-2H3,(H,26,27,28)
InChIKeyZYCGDMDZHAECLV-UHFFFAOYSA-N
MW510.71 g/mol
LogP6.25
Rot. Bonds7

About N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide

N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide (PubChem CID 110659950) has the molecular formula C25H26N4O2S3 and a molecular weight of 510.71 g/mol. Its IUPAC name is N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide
PubChem CID110659950
Molecular FormulaC25H26N4O2S3
Molecular Weight510.71 g/mol
Exact Mass510.12
IUPAC NameN-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1ccccc1Nc1nc(SC)nc2sc3c(c12)CCCC3
InChIInChI=1S/C25H26N4O2S3/c1-3-29(17-11-5-4-6-12-17)34(30,31)21-16-10-8-14-19(21)26-23-22-18-13-7-9-15-20(18)33-24(22)28-25(27-23)32-2/h4-6,8,10-12,14,16H,3,7,9,13,15H2,1-2H3,(H,26,27,28)
InChIKeyZYCGDMDZHAECLV-UHFFFAOYSA-N
XLogP6.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.71
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16639594
N'-(10-methylsulfanyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzohydrazide
CID 3776003
5-chloro-N-(2-methylphenyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 82066158
(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 3750738
1-N-(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 91965766
4-N,4-N-diethyl-2-methyl-1-N-(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)benzene-1,4-diamine
CID 23850502
11-methyl-5-methylsulfanyl-N-(2-phenylethyl)-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 2015504
1-methyl-1-(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 50896409
N-[2-[[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]methyl]phenyl]methanesulfonamide
CID 60505325
2-(diethylamino)-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 12982109
2-[(2-benzyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-4-methylsulfanylbutanoic acid
CID 3757037
10-benzyl-N-propyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 91965930

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide?
The IUPAC name of N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide (CID 110659950) is N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide?
The canonical SMILES for N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1ccccc1Nc1nc(SC)nc2sc3c(c12)CCCC3.
What is the InChIKey of N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide?
The InChIKey is ZYCGDMDZHAECLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S3/c1-3-29(17-11-5-4-6-12-17)34(30,31)21-16-10-8-14-19(21)26-23-22-18-13-7-9-15-20(18)33-24(22)28-25(27-23)32-2/h4-6,8,10-12,14,16H,3,7,9,13,15H2,1-2H3,(H,26,27,28).
What are the key properties of N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide?
N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide has a molecular weight of 510.71 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[(2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 110659950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).