ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

C22H26N2O4S — CID 100722902

IUPACethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C22H26N2O4S/c1-5-27-20(25)14-7-6-8-15(11-14)23-21(29)24-18-13-22(2,3)28-19-12-16(26-4)9-10-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,23,24,29)/t18-/m0/s1
InChIKeyLOXHOBMDRGISSX-SFHVURJKSA-N
MW414.53 g/mol
LogP4.46
Rot. Bonds5

About ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate

ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (PubChem CID 100722902) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
PubChem CID100722902
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC Nameethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate
SMILESCCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1
InChIInChI=1S/C22H26N2O4S/c1-5-27-20(25)14-7-6-8-15(11-14)23-21(29)24-18-13-22(2,3)28-19-12-16(26-4)9-10-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,23,24,29)/t18-/m0/s1
InChIKeyLOXHOBMDRGISSX-SFHVURJKSA-N
XLogP4.46
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate 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 2-chloro-5-[(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]benzoate
CID 133216093
ethyl 3-[[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]-4-methylbenzoate
CID 100721507
1-(3,4-difluorophenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722760
ethyl 3-[(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamothioylamino]-2-methylbenzoate
CID 133216017
1-(3-chloro-4-methylphenyl)-3-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100722464
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-prop-2-enoxyphenyl)thiourea
CID 100723168
1-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(3-methoxyphenyl)thiourea
CID 100684096
1-(3-methoxyphenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)thiourea
CID 133155109
1-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-(4-prop-2-enoxyphenyl)thiourea
CID 133216097
ethyl 3-[(3-methoxyphenyl)carbamothioylamino]benzoate
CID 19687779
1-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylthiourea
CID 99997514
1-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-(6-methoxy-3-pyridinyl)thiourea
CID 100723441

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The IUPAC name of ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate (CID 100722902) is ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate.
What is the SMILES notation for ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The canonical SMILES for ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is CCOC(=O)c1cccc(NC(=S)N[C@H]2CC(C)(C)Oc3cc(OC)ccc32)c1.
What is the InChIKey of ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
The InChIKey is LOXHOBMDRGISSX-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-5-27-20(25)14-7-6-8-15(11-14)23-21(29)24-18-13-22(2,3)28-19-12-16(26-4)9-10-17(18)19/h6-12,18H,5,13H2,1-4H3,(H2,23,24,29)/t18-/m0/s1.
What are the key properties of ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate?
ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate has a molecular weight of 414.53 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]carbamothioylamino]benzoate is sourced from PubChem (CID 100722902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).