ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate

C22H22N6O2S2 — CID 143834059

IUPACethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate
SMILESCCOC(=O)/N=S(\C)c1cccc(CNc2ccc3c(Nc4nccs4)ncnc3c2)c1
InChIInChI=1S/C22H22N6O2S2/c1-3-30-22(29)28-32(2)17-6-4-5-15(11-17)13-24-16-7-8-18-19(12-16)25-14-26-20(18)27-21-23-9-10-31-21/h4-12,14,24H,3,13H2,1-2H3,(H,23,25,26,27)
InChIKeyACRMJGOYXALWNA-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.39
Rot. Bonds7

About ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate

ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate (PubChem CID 143834059) has the molecular formula C22H22N6O2S2 and a molecular weight of 466.59 g/mol. Its IUPAC name is ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate.

Molecular Properties

Compound Nameethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate
PubChem CID143834059
Molecular FormulaC22H22N6O2S2
Molecular Weight466.59 g/mol
Exact Mass466.12
IUPAC Nameethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate
SMILESCCOC(=O)/N=S(\C)c1cccc(CNc2ccc3c(Nc4nccs4)ncnc3c2)c1
InChIInChI=1S/C22H22N6O2S2/c1-3-30-22(29)28-32(2)17-6-4-5-15(11-17)13-24-16-7-8-18-19(12-16)25-14-26-20(18)27-21-23-9-10-31-21/h4-12,14,24H,3,13H2,1-2H3,(H,23,25,26,27)
InChIKeyACRMJGOYXALWNA-UHFFFAOYSA-N
XLogP5.39
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]amino]benzoate
CID 19146330
7-N-[[3-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]methyl]-4-N-propan-2-ylquinazoline-4,7-diamine
CID 91424513
6-N-[(4-methylphenyl)methyl]-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19147571
ethyl 2-[4-(1,3-thiazol-2-ylamino)phenyl]propanoate
CID 21440022
N-(1,3-thiazol-2-yl)-4-[4-(trifluoromethoxy)anilino]quinazoline-7-carboxamide
CID 141380017
6-N-(pyridin-3-ylmethyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22542797
2-[2-ethoxy-4-[(1,3-thiazol-2-ylamino)methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 66539460
N'-[5-amino-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 19147596
6-N-ethyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19135239
N-[[3-(aminomethyl)phenyl]methyl]-1,3-thiazol-2-amine
CID 60870847
6-N-(2,5-dimethylphenyl)-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22547046
6-N-butyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19134848

Frequently Asked Questions

What is the IUPAC name of ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate?
The IUPAC name of ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate (CID 143834059) is ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate.
What is the SMILES notation for ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate?
The canonical SMILES for ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate is CCOC(=O)/N=S(\C)c1cccc(CNc2ccc3c(Nc4nccs4)ncnc3c2)c1.
What is the InChIKey of ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate?
The InChIKey is ACRMJGOYXALWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S2/c1-3-30-22(29)28-32(2)17-6-4-5-15(11-17)13-24-16-7-8-18-19(12-16)25-14-26-20(18)27-21-23-9-10-31-21/h4-12,14,24H,3,13H2,1-2H3,(H,23,25,26,27).
What are the key properties of ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate?
ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate has a molecular weight of 466.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (NE)-N-[methyl-[3-[[[4-(1,3-thiazol-2-ylamino)quinazolin-7-yl]amino]methyl]phenyl]-λ4-sulfanylidene]carbamate is sourced from PubChem (CID 143834059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).