4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

C21H21N5O3S2 — CID 6218153

IUPAC4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H21N5O3S2/c1-13-15(3)30-21-19(13)20(22-12-23-21)26-25-14(2)16-6-8-18(9-7-16)31(27,28)24-11-17-5-4-10-29-17/h4-10,12,24H,11H2,1-3H3,(H,22,23,26)/b25-14-
InChIKeyKZGQJVGNRBUIBK-QFEZKATASA-N
MW455.57 g/mol
LogP4.22
Rot. Bonds7

About 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide

4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 6218153) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
PubChem CID6218153
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
SMILESC/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc(S(=O)(=O)NCc2ccco2)cc1
InChIInChI=1S/C21H21N5O3S2/c1-13-15(3)30-21-19(13)20(22-12-23-21)26-25-14(2)16-6-8-18(9-7-16)31(27,28)24-11-17-5-4-10-29-17/h4-10,12,24H,11H2,1-3H3,(H,22,23,26)/b25-14-
InChIKeyKZGQJVGNRBUIBK-QFEZKATASA-N
XLogP4.22
TPSA109.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 4844536
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-propylbenzenesulfonamide
CID 9409163
3-[(2Z)-2-[1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylidene]hydrazinyl]benzoic acid
CID 6303601
4-[(Z)-N-[(4-ethoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 29354790
N-[(Z)-1-(3-aminophenyl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 7966290
(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 2402173
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 9409226
5,6-dimethyl-N-[(Z)-1-(4-morpholin-4-ylphenyl)ethylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 7966291
tert-butyl N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]carbamate
CID 42996807
4-(2,5-dimethylpyrrol-1-yl)-N-[(E)-1-[4-(furan-2-ylmethylsulfamoyl)phenyl]ethylideneamino]benzamide
CID 16553513
4-[(Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide
CID 6090509
2-oxopropyl 4-(furan-2-ylmethylsulfamoyl)benzoate
CID 3292841

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 6218153) is 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is C/C(=N/Nc1ncnc2sc(C)c(C)c12)c1ccc(S(=O)(=O)NCc2ccco2)cc1.
What is the InChIKey of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
The InChIKey is KZGQJVGNRBUIBK-QFEZKATASA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-13-15(3)30-21-19(13)20(22-12-23-21)26-25-14(2)16-6-8-18(9-7-16)31(27,28)24-11-17-5-4-10-29-17/h4-10,12,24H,11H2,1-3H3,(H,22,23,26)/b25-14-.
What are the key properties of 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide?
4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-N-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-C-methylcarbonimidoyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 6218153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).