butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

C38H35N3O4S2 — CID 18908703

IUPACbutyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)cc1
InChIInChI=1S/C38H35N3O4S2/c1-2-3-24-45-37(43)27-20-22-28(23-21-27)39-36(42)35(26-12-5-4-6-13-26)46-30-15-11-14-29(25-30)40-38(44)41-31-16-7-9-18-33(31)47-34-19-10-8-17-32(34)41/h4-23,25,31,33,35H,2-3,24H2,1H3,(H,39,42)(H,40,44)
InChIKeyVKSWOLAKDHMIIV-UHFFFAOYSA-N
MW661.85 g/mol
LogP9.12
Rot. Bonds10

About butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate

butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (PubChem CID 18908703) has the molecular formula C38H35N3O4S2 and a molecular weight of 661.85 g/mol. Its IUPAC name is butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
PubChem CID18908703
Molecular FormulaC38H35N3O4S2
Molecular Weight661.85 g/mol
Exact Mass661.21
IUPAC Namebutyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)cc1
InChIInChI=1S/C38H35N3O4S2/c1-2-3-24-45-37(43)27-20-22-28(23-21-27)39-36(42)35(26-12-5-4-6-13-26)46-30-15-11-14-29(25-30)40-38(44)41-31-16-7-9-18-33(31)47-34-19-10-8-17-32(34)41/h4-23,25,31,33,35H,2-3,24H2,1H3,(H,39,42)(H,40,44)
InChIKeyVKSWOLAKDHMIIV-UHFFFAOYSA-N
XLogP9.12
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.85
LogP ≤ 59.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate with MolForge

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Related Compounds

N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908670
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693
N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299386
(E)-4-[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896979
N-[3-[2-(4-carbamoylanilino)-2-oxoethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908554
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896403
N-[3-[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18912238
N-[3-[1-(1H-indol-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299335
ethyl 4-[[2-[3-(pentanoylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 18903193

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate (CID 18908703) is butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C(Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)c2ccccc2)cc1.
What is the InChIKey of butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
The InChIKey is VKSWOLAKDHMIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O4S2/c1-2-3-24-45-37(43)27-20-22-28(23-21-27)39-36(42)35(26-12-5-4-6-13-26)46-30-15-11-14-29(25-30)40-38(44)41-31-16-7-9-18-33(31)47-34-19-10-8-17-32(34)41/h4-23,25,31,33,35H,2-3,24H2,1H3,(H,39,42)(H,40,44).
What are the key properties of butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate?
butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate has a molecular weight of 661.85 g/mol, XLogP of 9.12, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 18908703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).