7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C24H21ClF3N5O3S2 — CID 168888631

IUPAC7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C24H21ClF3N5O3S2/c25-16-7-13-10-29-4-3-12(13)8-17(16)31-23-30-11-15(24(26,27)28)20(32-23)18-9-19-21(37-18)22(34)33(14-1-2-14)5-6-38(19,35)36/h7-9,11,14,29H,1-6,10H2,(H,30,31,32)
InChIKeyILNYFLUNFCCCCR-UHFFFAOYSA-N
MW584.05 g/mol
LogP4.66
Rot. Bonds4

About 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888631) has the molecular formula C24H21ClF3N5O3S2 and a molecular weight of 584.05 g/mol. Its IUPAC name is 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888631
Molecular FormulaC24H21ClF3N5O3S2
Molecular Weight584.05 g/mol
Exact Mass583.07
IUPAC Name7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESO=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1
InChIInChI=1S/C24H21ClF3N5O3S2/c25-16-7-13-10-29-4-3-12(13)8-17(16)31-23-30-11-15(24(26,27)28)20(32-23)18-9-19-21(37-18)22(34)33(14-1-2-14)5-6-38(19,35)36/h7-9,11,14,29H,1-6,10H2,(H,30,31,32)
InChIKeyILNYFLUNFCCCCR-UHFFFAOYSA-N
XLogP4.66
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.05
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888631) is 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is O=C1c2sc(-c3nc(Nc4cc5c(cc4Cl)CNCC5)ncc3C(F)(F)F)cc2S(=O)(=O)CCN1C1CC1.
What is the InChIKey of 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is ILNYFLUNFCCCCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O3S2/c25-16-7-13-10-29-4-3-12(13)8-17(16)31-23-30-11-15(24(26,27)28)20(32-23)18-9-19-21(37-18)22(34)33(14-1-2-14)5-6-38(19,35)36/h7-9,11,14,29H,1-6,10H2,(H,30,31,32).
What are the key properties of 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 584.05 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(7-chloro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-cyclopropyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).