2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol

C20H18ClN3OS — CID 139219710

IUPAC2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(-c2ccc(Cl)cc2)nc2c1CCSc1ccccc1-2
InChIInChI=1S/C20H18ClN3OS/c21-14-7-5-13(6-8-14)19-23-18-15-3-1-2-4-17(15)26-12-9-16(18)20(24-19)22-10-11-25/h1-8,25H,9-12H2,(H,22,23,24)
InChIKeyKTXVLXOQDUDXJW-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.52
Rot. Bonds4

About 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol

2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 139219710) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol
PubChem CID139219710
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol
SMILESOCCNc1nc(-c2ccc(Cl)cc2)nc2c1CCSc1ccccc1-2
InChIInChI=1S/C20H18ClN3OS/c21-14-7-5-13(6-8-14)19-23-18-15-3-1-2-4-17(15)26-12-9-16(18)20(24-19)22-10-11-25/h1-8,25H,9-12H2,(H,22,23,24)
InChIKeyKTXVLXOQDUDXJW-UHFFFAOYSA-N
XLogP4.52
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol with MolForge

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Related Compounds

2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)amino]ethanol
CID 139219706
4-[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]morpholine
CID 139219737
2-[(4-phenyl-10,18-dioxa-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-yl)amino]ethanol
CID 139218380
2-[[2-(3-chlorophenyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]ethanol
CID 133349066
2-[(2-ethyl-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl)-methylamino]ethanol
CID 139219715
4-chloro-2-(4-chlorophenyl)-5,6-dihydrobenzo[h]quinazoline
CID 10639883
2-[(2-phenylquinazolin-4-yl)amino]ethanol;hydrochloride
CID 2789481
3-[[2-(4-chlorophenyl)quinazolin-4-yl]amino]propanoic acid
CID 7728857
1,4,9,12-tetrakis(4-chlorophenyl)tetraphenylene
CID 102232436
N-ethyl-4-phenyl-10,18-dithia-3,5-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,12,14,16-heptaen-6-amine
CID 139219630
2-[[3-(4-methylphenyl)quinoxalin-2-yl]amino]ethanol
CID 23910902
N'-[3-(4-bromophenyl)-6-(4-chlorophenyl)-1,2,4-triazin-5-yl]ethane-1,2-diamine
CID 171981751

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol (CID 139219710) is 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol is OCCNc1nc(-c2ccc(Cl)cc2)nc2c1CCSc1ccccc1-2.
What is the InChIKey of 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is KTXVLXOQDUDXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c21-14-7-5-13(6-8-14)19-23-18-15-3-1-2-4-17(15)26-12-9-16(18)20(24-19)22-10-11-25/h1-8,25H,9-12H2,(H,22,23,24).
What are the key properties of 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol?
2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 383.90 g/mol, XLogP of 4.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)-5,6-dihydro-[1]benzothiepino[5,4-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 139219710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).