ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

C21H20N4O3S2 — CID 2238950

IUPACethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nc1N
InChIInChI=1S/C21H20N4O3S2/c1-2-28-20(27)13-11-23-21(24-19(13)22)29-12-18(26)25-14-7-3-5-9-16(14)30-17-10-6-4-8-15(17)25/h3-11,14,16H,2,12H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyRHTTZLSADWHBEU-GOEBONIOSA-N
MW440.55 g/mol
LogP3.33
Rot. Bonds5

About ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate

ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (PubChem CID 2238950) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
PubChem CID2238950
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Nameethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nc1N
InChIInChI=1S/C21H20N4O3S2/c1-2-28-20(27)13-11-23-21(24-19(13)22)29-12-18(26)25-14-7-3-5-9-16(14)30-17-10-6-4-8-15(17)25/h3-11,14,16H,2,12H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1
InChIKeyRHTTZLSADWHBEU-GOEBONIOSA-N
XLogP3.33
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate 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-amino-2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 115279921
1-[(4aS,10aR)-4a,10a-dihydrophenothiazin-10-yl]-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2235065
ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624907
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
ethyl 4-amino-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 27792189
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 939549
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate (CID 2238950) is ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)N2c3ccccc3S[C@@H]3C=CC=C[C@@H]32)nc1N.
What is the InChIKey of ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
The InChIKey is RHTTZLSADWHBEU-GOEBONIOSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-2-28-20(27)13-11-23-21(24-19(13)22)29-12-18(26)25-14-7-3-5-9-16(14)30-17-10-6-4-8-15(17)25/h3-11,14,16H,2,12H2,1H3,(H2,22,23,24)/t14-,16+/m0/s1.
What are the key properties of ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate?
ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate has a molecular weight of 440.55 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4aR,10aS)-4a,10a-dihydrophenothiazin-10-yl]-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carboxylate is sourced from PubChem (CID 2238950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).