7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

C30H35F3N6O4S3 — CID 170317558

IUPAC7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
SMILESCCc1cc(N2CCN(CCOC)[C@@H]3COC[C@@H]32)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C30H35F3N6O4S3/c1-4-18-13-19(39-8-7-38(9-11-42-3)22-16-43-17-23(22)39)5-6-21(18)35-29-34-15-20(30(31,32)33)26(36-29)24-14-25-27(45-24)28(44)37(2)10-12-46(25,40)41/h5-6,13-15,22-23H,4,7-12,16-17H2,1-3H3,(H,34,35,36)/t22-,23+/m1/s1
InChIKeyZSEWQTZABOOMKB-PKTZIBPZSA-N
MW696.84 g/mol
LogP4.46
Rot. Bonds8

About 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione

7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (PubChem CID 170317558) has the molecular formula C30H35F3N6O4S3 and a molecular weight of 696.84 g/mol. Its IUPAC name is 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione.

Molecular Properties

Compound Name7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
PubChem CID170317558
Molecular FormulaC30H35F3N6O4S3
Molecular Weight696.84 g/mol
Exact Mass696.18
IUPAC Name7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione
SMILESCCc1cc(N2CCN(CCOC)[C@@H]3COC[C@@H]32)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C30H35F3N6O4S3/c1-4-18-13-19(39-8-7-38(9-11-42-3)22-16-43-17-23(22)39)5-6-21(18)35-29-34-15-20(30(31,32)33)26(36-29)24-14-25-27(45-24)28(44)37(2)10-12-46(25,40)41/h5-6,13-15,22-23H,4,7-12,16-17H2,1-3H3,(H,34,35,36)/t22-,23+/m1/s1
InChIKeyZSEWQTZABOOMKB-PKTZIBPZSA-N
XLogP4.46
TPSA100.13 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.84
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The IUPAC name of 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione (CID 170317558) is 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione.
What is the SMILES notation for 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The canonical SMILES for 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione is CCc1cc(N2CCN(CCOC)[C@@H]3COC[C@@H]32)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=S)N(C)CCS3(=O)=O)n1.
What is the InChIKey of 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
The InChIKey is ZSEWQTZABOOMKB-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H35F3N6O4S3/c1-4-18-13-19(39-8-7-38(9-11-42-3)22-16-43-17-23(22)39)5-6-21(18)35-29-34-15-20(30(31,32)33)26(36-29)24-14-25-27(45-24)28(44)37(2)10-12-46(25,40)41/h5-6,13-15,22-23H,4,7-12,16-17H2,1-3H3,(H,34,35,36)/t22-,23+/m1/s1.
What are the key properties of 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione?
7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione has a molecular weight of 696.84 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(4aR,7aS)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepine-5-thione is sourced from PubChem (CID 170317558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).