3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea

C26H32ClN3O4S — CID 92696788

IUPAC3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C26H32ClN3O4S/c1-18(24-16-19-6-4-7-23(32-3)25(19)34-24)30(11-5-10-29-12-14-33-15-13-29)26(35)28-21-17-20(27)8-9-22(21)31-2/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,28,35)/t18-/m0/s1
InChIKeyHMGBKWYIBYHTMS-SFHVURJKSA-N
MW518.08 g/mol
LogP5.59
Rot. Bonds9

About 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea

3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea (PubChem CID 92696788) has the molecular formula C26H32ClN3O4S and a molecular weight of 518.08 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
PubChem CID92696788
Molecular FormulaC26H32ClN3O4S
Molecular Weight518.08 g/mol
Exact Mass517.18
IUPAC Name3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
SMILESCOc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1
InChIInChI=1S/C26H32ClN3O4S/c1-18(24-16-19-6-4-7-23(32-3)25(19)34-24)30(11-5-10-29-12-14-33-15-13-29)26(35)28-21-17-20(27)8-9-22(21)31-2/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,28,35)/t18-/m0/s1
InChIKeyHMGBKWYIBYHTMS-SFHVURJKSA-N
XLogP5.59
TPSA59.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethylphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 92696776
1-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 46373008
3-(5-chloro-2-methoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 23097864
1-[1-(1-benzofuran-2-yl)ethyl]-3-(3,5-dimethylphenyl)-1-(3-morpholin-4-ylpropyl)thiourea
CID 6624451
3-(4-chloro-2-methoxyphenyl)-1-[(2-ethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 17387905
3-(2,5-dichlorophenyl)-1-[(4-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 17370454
3-(4-chloro-2-methylphenyl)-1-[(2,4-dimethoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 5143688
3-(2-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-1-(thiophen-2-ylmethyl)thiourea
CID 4109278
N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-7-methoxy-N-(3-morpholin-4-ylpropyl)-1-benzofuran-2-carboxamide
CID 29195204
3-(2-chloro-4-methylphenyl)-1-[(2-methoxyphenyl)methyl]-1-(2-morpholin-4-ylethyl)thiourea
CID 5112436
3-(3-chloro-2-methylphenyl)-1-[(4-methoxyphenyl)methyl]-1-(3-morpholin-4-ylpropyl)thiourea
CID 3259345
(2S)-2-(4-chlorophenyl)-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-1-(3-morpholin-4-ylpropyl)-2H-pyrrol-5-one
CID 40831375

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea (CID 92696788) is 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea is COc1ccc(Cl)cc1NC(=S)N(CCCN1CCOCC1)[C@@H](C)c1cc2cccc(OC)c2o1.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?
The InChIKey is HMGBKWYIBYHTMS-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32ClN3O4S/c1-18(24-16-19-6-4-7-23(32-3)25(19)34-24)30(11-5-10-29-12-14-33-15-13-29)26(35)28-21-17-20(27)8-9-22(21)31-2/h4,6-9,16-18H,5,10-15H2,1-3H3,(H,28,35)/t18-/m0/s1.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea?
3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea has a molecular weight of 518.08 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-1-[(1S)-1-(7-methoxy-1-benzofuran-2-yl)ethyl]-1-(3-morpholin-4-ylpropyl)thiourea is sourced from PubChem (CID 92696788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).