4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane

C40H43Cl4IN4O4S2 — CID 167543422

IUPAC4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane
SMILESC.C.C.C.Clc1ncncc1I.O=Cc1cc(C2OCCc3cc(Cl)ccc32)cs1.OC(c1cc(C2OCCc3cc(Cl)ccc32)cs1)c1cncnc1Cl
InChIInChI=1S/C18H14Cl2N2O2S.C14H11ClO2S.C4H2ClIN2.4CH4/c19-12-1-2-13-10(5-12)3-4-24-17(13)11-6-15(25-8-11)16(23)14-7-21-9-22-18(14)20;15-11-1-2-13-9(5-11)3-4-17-14(13)10-6-12(7-16)18-8-10;5-4-3(6)1-7-2-8-4;;;;/h1-2,5-9,16-17,23H,3-4H2;1-2,5-8,14H,3-4H2;1-2H;4*1H4
InChIKeyBMHUOSRVQXTTPV-UHFFFAOYSA-N
MW976.66 g/mol
LogP12.74
Rot. Bonds5

About 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane

4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane (PubChem CID 167543422) has the molecular formula C40H43Cl4IN4O4S2 and a molecular weight of 976.66 g/mol. Its IUPAC name is 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane.

Molecular Properties

Compound Name4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane
PubChem CID167543422
Molecular FormulaC40H43Cl4IN4O4S2
Molecular Weight976.66 g/mol
Exact Mass974.05
IUPAC Name4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane
SMILESC.C.C.C.Clc1ncncc1I.O=Cc1cc(C2OCCc3cc(Cl)ccc32)cs1.OC(c1cc(C2OCCc3cc(Cl)ccc32)cs1)c1cncnc1Cl
InChIInChI=1S/C18H14Cl2N2O2S.C14H11ClO2S.C4H2ClIN2.4CH4/c19-12-1-2-13-10(5-12)3-4-24-17(13)11-6-15(25-8-11)16(23)14-7-21-9-22-18(14)20;15-11-1-2-13-9(5-11)3-4-17-14(13)10-6-12(7-16)18-8-10;5-4-3(6)1-7-2-8-4;;;;/h1-2,5-9,16-17,23H,3-4H2;1-2,5-8,14H,3-4H2;1-2H;4*1H4
InChIKeyBMHUOSRVQXTTPV-UHFFFAOYSA-N
XLogP12.74
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.66
LogP ≤ 512.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane?
The IUPAC name of 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane (CID 167543422) is 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane.
What is the SMILES notation for 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane?
The canonical SMILES for 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane is C.C.C.C.Clc1ncncc1I.O=Cc1cc(C2OCCc3cc(Cl)ccc32)cs1.OC(c1cc(C2OCCc3cc(Cl)ccc32)cs1)c1cncnc1Cl.
What is the InChIKey of 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane?
The InChIKey is BMHUOSRVQXTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N2O2S.C14H11ClO2S.C4H2ClIN2.4CH4/c19-12-1-2-13-10(5-12)3-4-24-17(13)11-6-15(25-8-11)16(23)14-7-21-9-22-18(14)20;15-11-1-2-13-9(5-11)3-4-17-14(13)10-6-12(7-16)18-8-10;5-4-3(6)1-7-2-8-4;;;;/h1-2,5-9,16-17,23H,3-4H2;1-2,5-8,14H,3-4H2;1-2H;4*1H4.
What are the key properties of 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane?
4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane has a molecular weight of 976.66 g/mol, XLogP of 12.74, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophene-2-carbaldehyde;[4-(6-chloro-3,4-dihydro-1H-isochromen-1-yl)thiophen-2-yl]-(4-chloropyrimidin-5-yl)methanol;4-chloro-5-iodopyrimidine;methane is sourced from PubChem (CID 167543422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).