4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide

About 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide

4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide (PubChem CID 123291833) has the molecular formula C27H32N7O4S2+ and a molecular weight of 582.73 g/mol. Its IUPAC name is 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide.

Molecular Properties

Compound Name	4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
PubChem CID	123291833
Molecular Formula	C27H32N7O4S2+
Molecular Weight	582.73 g/mol
Exact Mass	582.20
IUPAC Name	4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide
SMILES	COc1cc2c(cc1O)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(S(=O)(=O)N5CCCC5C)cc4)CC3)c12
InChI	InChI=1S/C27H31N7O4S2/c1-17-4-3-9-34(17)40(36,37)19-7-5-18(6-8-19)30-27(39)33-12-10-32(11-13-33)26-24-20-14-23(38-2)22(35)15-21(20)31-25(24)28-16-29-26/h5-8,14-17,35H,3-4,9-13H2,1-2H3,(H,30,39)(H,28,29,31)/p+1
InChIKey	KJVBXYLJSCVAOD-UHFFFAOYSA-O
XLogP	2.94
TPSA	128.17 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	5
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?

The IUPAC name of 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide (CID 123291833) is 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide.

What is the SMILES notation for 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?

The canonical SMILES for 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide is COc1cc2c(cc1O)[nH]c1nc[nH+]c(N3CCN(C(=S)Nc4ccc(S(=O)(=O)N5CCCC5C)cc4)CC3)c12.

What is the InChIKey of 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?

The InChIKey is KJVBXYLJSCVAOD-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H31N7O4S2/c1-17-4-3-9-34(17)40(36,37)19-7-5-18(6-8-19)30-27(39)33-12-10-32(11-13-33)26-24-20-14-23(38-2)22(35)15-21(20)31-25(24)28-16-29-26/h5-8,14-17,35H,3-4,9-13H2,1-2H3,(H,30,39)(H,28,29,31)/p+1.

What are the key properties of 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide?

4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide has a molecular weight of 582.73 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-hydroxy-6-methoxy-9H-pyrimido[4,5-b]indol-3-ium-4-yl)-N-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperazine-1-carbothioamide is sourced from PubChem (CID 123291833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).