N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide

C30H28ClN3O4S2 — CID 18908451

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

N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (PubChem CID 18908451) has the molecular formula C30H28ClN3O4S2 and a molecular weight of 594.16 g/mol. Its IUPAC name is N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• PubChem CID: 18908451
• Molecular Formula: C30H28ClN3O4S2
• Molecular Weight: 594.16 g/mol
• Exact Mass: 593.12
• IUPAC Name: N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide
• SMILES: COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)cc1Cl
• InChI: InChI=1S/C30H28ClN3O4S2/c1-18(29(35)33-22-16-21(31)25(37-2)17-26(22)38-3)39-20-10-8-9-19(15-20)32-30(36)34-23-11-4-6-13-27(23)40-28-14-7-5-12-24(28)34/h4-18,23,27H,1-3H3,(H,32,36)(H,33,35)
• InChIKey: QGSCOZYUIIVNGR-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.16
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The IUPAC name of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide (CID 18908451) is N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide.

What is the SMILES notation for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The canonical SMILES for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is COc1cc(OC)c(NC(=O)C(C)Sc2cccc(NC(=O)N3c4ccccc4SC4C=CC=CC43)c2)cc1Cl.

What is the InChIKey of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

The InChIKey is QGSCOZYUIIVNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN3O4S2/c1-18(29(35)33-22-16-21(31)25(37-2)17-26(22)38-3)39-20-10-8-9-19(15-20)32-30(36)34-23-11-4-6-13-27(23)40-28-14-7-5-12-24(28)34/h4-18,23,27H,1-3H3,(H,32,36)(H,33,35).

What are the key properties of N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide?

N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide has a molecular weight of 594.16 g/mol, XLogP of 7.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-(5-chloro-2,4-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4a,10a-dihydrophenothiazine-10-carboxamide is sourced from PubChem (CID 18908451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).