(2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

C26H29N5O5S — CID 136727592

About (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one

(2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (PubChem CID 136727592) has the molecular formula C26H29N5O5S and a molecular weight of 523.62 g/mol. Its IUPAC name is (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

Molecular Properties

• Compound Name: (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• PubChem CID: 136727592
• Molecular Formula: C26H29N5O5S
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.19
• IUPAC Name: (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one
• SMILES: COc1cccc(N2CCN(C(=O)CC[C@@H]3Nc4c5cc(OC)c(OC)cc5nc(=S)n4C3=O)CC2)c1
• InChI: InChI=1S/C26H29N5O5S/c1-34-17-6-4-5-16(13-17)29-9-11-30(12-10-29)23(32)8-7-19-25(33)31-24(27-19)18-14-21(35-2)22(36-3)15-20(18)28-26(31)37/h4-6,13-15,19,27H,7-12H2,1-3H3/t19-/m0/s1
• InChIKey: BRJFBOITVVZXEY-IBGZPJMESA-N
• XLogP: 3.35
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The IUPAC name of (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one (CID 136727592) is (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one.

What is the SMILES notation for (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The canonical SMILES for (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is COc1cccc(N2CCN(C(=O)CC[C@@H]3Nc4c5cc(OC)c(OC)cc5nc(=S)n4C3=O)CC2)c1.

What is the InChIKey of (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

The InChIKey is BRJFBOITVVZXEY-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29N5O5S/c1-34-17-6-4-5-16(13-17)29-9-11-30(12-10-29)23(32)8-7-19-25(33)31-24(27-19)18-14-21(35-2)22(36-3)15-20(18)28-26(31)37/h4-6,13-15,19,27H,7-12H2,1-3H3/t19-/m0/s1.

What are the key properties of (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one?

(2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one has a molecular weight of 523.62 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-8,9-dimethoxy-2-[3-[4-(3-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-5-sulfanylidene-1,2-dihydroimidazo[1,2-c]quinazolin-3-one is sourced from PubChem (CID 136727592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).