1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

About 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea

1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (PubChem CID 1146412) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

Molecular Properties

Compound Name	1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
PubChem CID	1146412
Molecular Formula	C23H29N3O4S
Molecular Weight	443.57 g/mol
Exact Mass	443.19
IUPAC Name	1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea
SMILES	O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NC[C@H]1CCCO1)C1CCCC1)OCCO3
InChI	InChI=1S/C23H29N3O4S/c27-22-16(10-15-11-20-21(12-19(15)25-22)30-9-8-29-20)14-26(17-4-1-2-5-17)23(31)24-13-18-6-3-7-28-18/h10-12,17-18H,1-9,13-14H2,(H,24,31)(H,25,27)/t18-/m1/s1
InChIKey	LHIUZZOACRBTSI-GOSISDBHSA-N
XLogP	3.10
TPSA	75.82 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.57
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?

The IUPAC name of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea (CID 1146412) is 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea.

What is the SMILES notation for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?

The canonical SMILES for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is O=c1[nH]c2cc3c(cc2cc1CN(C(=S)NC[C@H]1CCCO1)C1CCCC1)OCCO3.

What is the InChIKey of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?

The InChIKey is LHIUZZOACRBTSI-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O4S/c27-22-16(10-15-11-20-21(12-19(15)25-22)30-9-8-29-20)14-26(17-4-1-2-5-17)23(31)24-13-18-6-3-7-28-18/h10-12,17-18H,1-9,13-14H2,(H,24,31)(H,25,27)/t18-/m1/s1.

What are the key properties of 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea?

1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea has a molecular weight of 443.57 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-3-[[(2R)-oxolan-2-yl]methyl]thiourea is sourced from PubChem (CID 1146412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).