N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C31H30ClN3O3S2 — CID 18908591

IUPACN-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C31H30ClN3O3S2/c1-4-27(30(36)34-23-16-19(2)22(32)18-26(23)38-3)39-21-11-9-10-20(17-21)33-31(37)35-24-12-5-7-14-28(24)40-29-15-8-6-13-25(29)35/h5-18,24,27-28H,4H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyQXNMNBMGAIYIGJ-UHFFFAOYSA-N
MW592.19 g/mol
LogP8.17
Rot. Bonds7

About N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908591) has the molecular formula C31H30ClN3O3S2 and a molecular weight of 592.19 g/mol. Its IUPAC name is N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
PubChem CID18908591
Molecular FormulaC31H30ClN3O3S2
Molecular Weight592.19 g/mol
Exact Mass591.14
IUPAC NameN-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
SMILESCCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1cc(C)c(Cl)cc1OC
InChIInChI=1S/C31H30ClN3O3S2/c1-4-27(30(36)34-23-16-19(2)22(32)18-26(23)38-3)39-21-11-9-10-20(17-21)33-31(37)35-24-12-5-7-14-28(24)40-29-15-8-6-13-25(29)35/h5-18,24,27-28H,4H2,1-3H3,(H,33,37)(H,34,36)
InChIKeyQXNMNBMGAIYIGJ-UHFFFAOYSA-N
XLogP8.17
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.19
LogP ≤ 58.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[1-(4-chloroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908570
N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908451
N-[3-[2-(5-chloro-2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908693
N-[3-[1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299355
N-[3-[1-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299362
N-[3-[2-(2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908670
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
N-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908426
N-[3-[2-(3-chloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 18908641
ethyl 4-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanyl-3-oxobutanoate
CID 19318495
6-O-tert-butyl 3-O-ethyl 2-[2-[3-(4a,10a-dihydrophenothiazine-10-carbonylamino)phenyl]sulfanylbutanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 18912233
N-[3-[1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
CID 19299332

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The IUPAC name of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908591) is N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.
What is the SMILES notation for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The canonical SMILES for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is CCC(Sc1cccc(NC(=O)N2c3ccccc3SC3C=CC=CC32)c1)C(=O)Nc1cc(C)c(Cl)cc1OC.
What is the InChIKey of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
The InChIKey is QXNMNBMGAIYIGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN3O3S2/c1-4-27(30(36)34-23-16-19(2)22(32)18-26(23)38-3)39-21-11-9-10-20(17-21)33-31(37)35-24-12-5-7-14-28(24)40-29-15-8-6-13-25(29)35/h5-18,24,27-28H,4H2,1-3H3,(H,33,37)(H,34,36).
What are the key properties of N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?
N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 592.19 g/mol, XLogP of 8.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).