1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

C36H46ClN3O8S — CID 149091314

IUPAC1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCOCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C36H46ClN3O8S/c37-29-8-7-25(49-18-17-47-16-15-39-35(46)40-21-30(42)33(44)34(45)31(43)22-41)19-23(29)9-11-36(12-13-36)28-20-38-14-10-26(28)27-3-1-2-4-32(27)48-24-5-6-24/h1-4,7-8,10,14,19-20,24,30-31,33-34,41-45H,5-6,9,11-13,15-18,21-22H2,(H2,39,40,46)/t30-,31+,33+,34+/m0/s1
InChIKeyQSKWNHXKQXKHPB-WVBWOMQXSA-N
MW716.30 g/mol
LogP3.45
Rot. Bonds20

About 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea

1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (PubChem CID 149091314) has the molecular formula C36H46ClN3O8S and a molecular weight of 716.30 g/mol. Its IUPAC name is 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.

Molecular Properties

Compound Name1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
PubChem CID149091314
Molecular FormulaC36H46ClN3O8S
Molecular Weight716.30 g/mol
Exact Mass715.27
IUPAC Name1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
SMILESO=C(NCCOCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C36H46ClN3O8S/c37-29-8-7-25(49-18-17-47-16-15-39-35(46)40-21-30(42)33(44)34(45)31(43)22-41)19-23(29)9-11-36(12-13-36)28-20-38-14-10-26(28)27-3-1-2-4-32(27)48-24-5-6-24/h1-4,7-8,10,14,19-20,24,30-31,33-34,41-45H,5-6,9,11-13,15-18,21-22H2,(H2,39,40,46)/t30-,31+,33+,34+/m0/s1
InChIKeyQSKWNHXKQXKHPB-WVBWOMQXSA-N
XLogP3.45
TPSA173.63 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.30
LogP ≤ 53.45
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The IUPAC name of 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea (CID 149091314) is 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea.
What is the SMILES notation for 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The canonical SMILES for 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is O=C(NCCOCCSc1ccc(Cl)c(CCC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
The InChIKey is QSKWNHXKQXKHPB-WVBWOMQXSA-N. The full InChI is InChI=1S/C36H46ClN3O8S/c37-29-8-7-25(49-18-17-47-16-15-39-35(46)40-21-30(42)33(44)34(45)31(43)22-41)19-23(29)9-11-36(12-13-36)28-20-38-14-10-26(28)27-3-1-2-4-32(27)48-24-5-6-24/h1-4,7-8,10,14,19-20,24,30-31,33-34,41-45H,5-6,9,11-13,15-18,21-22H2,(H2,39,40,46)/t30-,31+,33+,34+/m0/s1.
What are the key properties of 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea?
1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea has a molecular weight of 716.30 g/mol, XLogP of 3.45, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-chloro-3-[2-[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]ethyl]phenyl]sulfanylethoxy]ethyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea is sourced from PubChem (CID 149091314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).