7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

C17H15BrClN3S2 — CID 170644549

IUPAC7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESClc1nc(NCc2cccs2)c2sc(C3CC=CCC3)c(Br)c2n1
InChIInChI=1S/C17H15BrClN3S2/c18-12-13-15(24-14(12)10-5-2-1-3-6-10)16(22-17(19)21-13)20-9-11-7-4-8-23-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,20,21,22)
InChIKeyUBINAWASWFFOBS-UHFFFAOYSA-N
MW440.82 g/mol
LogP6.60
Rot. Bonds4

About 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine

7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 170644549) has the molecular formula C17H15BrClN3S2 and a molecular weight of 440.82 g/mol. Its IUPAC name is 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
PubChem CID170644549
Molecular FormulaC17H15BrClN3S2
Molecular Weight440.82 g/mol
Exact Mass438.96
IUPAC Name7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
SMILESClc1nc(NCc2cccs2)c2sc(C3CC=CCC3)c(Br)c2n1
InChIInChI=1S/C17H15BrClN3S2/c18-12-13-15(24-14(12)10-5-2-1-3-6-10)16(22-17(19)21-13)20-9-11-7-4-8-23-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,20,21,22)
InChIKeyUBINAWASWFFOBS-UHFFFAOYSA-N
XLogP6.60
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2,7-dichloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170643685
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-7-iodo-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine
CID 170644224
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
CID 175971944
6-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971929
2-[(2R,3R)-3-aminopiperidin-2-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644022
(1R,5S,6R)-6-amino-5-[3-bromo-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-2-yl]cyclohex-2-en-1-ol
CID 170644600
2-(2-aminocycloheptyl)-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644658
2-[(1S,5R,6S)-6-amino-5-methylcyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644833
2-chloro-4-(thiophen-2-ylmethylamino)quinazolin-8-ol
CID 171561925
2-[(3R,4R)-3-aminooxan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644709
2-[(4R,5R)-5-aminoazepan-4-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644087
2-[(1R,5S,6S)-6-amino-5-methoxycyclohex-3-en-1-yl]-3-bromo-5-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;hydrochloride
CID 170644129

Frequently Asked Questions

What is the IUPAC name of 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine (CID 170644549) is 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is Clc1nc(NCc2cccs2)c2sc(C3CC=CCC3)c(Br)c2n1.
What is the InChIKey of 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is UBINAWASWFFOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3S2/c18-12-13-15(24-14(12)10-5-2-1-3-6-10)16(22-17(19)21-13)20-9-11-7-4-8-23-11/h1-2,4,7-8,10H,3,5-6,9H2,(H,20,21,22).
What are the key properties of 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine?
7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 440.82 g/mol, XLogP of 6.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-chloro-6-cyclohex-3-en-1-yl-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170644549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).