1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea

C19H18ClN3OS2 — CID 91506597

IUPAC1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1ccc2c(c1)CCN2CC1=CC=C(Cl)CS1
InChIInChI=1S/C19H18ClN3OS2/c20-14-1-3-17(26-11-14)10-23-7-5-13-9-15(2-4-18(13)23)21-19(24)22-16-6-8-25-12-16/h1-4,6,8-9,12H,5,7,10-11H2,(H2,21,22,24)
InChIKeyQUSHNCAMEMXBTO-UHFFFAOYSA-N
MW403.96 g/mol
LogP5.51
Rot. Bonds4

About 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea

1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea (PubChem CID 91506597) has the molecular formula C19H18ClN3OS2 and a molecular weight of 403.96 g/mol. Its IUPAC name is 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea.

Molecular Properties

Compound Name1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea
PubChem CID91506597
Molecular FormulaC19H18ClN3OS2
Molecular Weight403.96 g/mol
Exact Mass403.06
IUPAC Name1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea
SMILESO=C(Nc1ccsc1)Nc1ccc2c(c1)CCN2CC1=CC=C(Cl)CS1
InChIInChI=1S/C19H18ClN3OS2/c20-14-1-3-17(26-11-14)10-23-7-5-13-9-15(2-4-18(13)23)21-19(24)22-16-6-8-25-12-16/h1-4,6,8-9,12H,5,7,10-11H2,(H2,21,22,24)
InChIKeyQUSHNCAMEMXBTO-UHFFFAOYSA-N
XLogP5.51
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.96
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[(4-propan-2-ylphenyl)methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811900
N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroindol-5-yl]pyrrolidine-1-carboxamide
CID 11233768
N-[1-[[4-(1-methylpyrazol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811923
N-[1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 71811920
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
N-[1-[(5-chlorothiophen-2-yl)methyl]-2,3-dihydroindol-5-yl]cyclopentanecarboxamide
CID 11210623
N-[1-[[4-(5-methyl-2H-pyrrol-3-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]acetamide
CID 162001883
1-(3,4-dichlorophenyl)-3-(1-methyl-2-oxo-3,4-dihydroquinolin-6-yl)urea
CID 30376030
N-[1-[[4-(cyanomethyl)phenyl]methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71812001
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
1-[(2-chloro-4-methylphenyl)methyl]-2,3-dihydroindole-5-carboxylic acid
CID 106865343
ethyl N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]-2,3-dihydroindol-5-yl]carbamate
CID 118428789

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea?
The IUPAC name of 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea (CID 91506597) is 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea.
What is the SMILES notation for 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea?
The canonical SMILES for 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea is O=C(Nc1ccsc1)Nc1ccc2c(c1)CCN2CC1=CC=C(Cl)CS1.
What is the InChIKey of 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea?
The InChIKey is QUSHNCAMEMXBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3OS2/c20-14-1-3-17(26-11-14)10-23-7-5-13-9-15(2-4-18(13)23)21-19(24)22-16-6-8-25-12-16/h1-4,6,8-9,12H,5,7,10-11H2,(H2,21,22,24).
What are the key properties of 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea?
1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea has a molecular weight of 403.96 g/mol, XLogP of 5.51, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-2H-thiopyran-6-yl)methyl]-2,3-dihydroindol-5-yl]-3-thiophen-3-ylurea is sourced from PubChem (CID 91506597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).