4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate

C34H36F2N6O4S — CID 122437492

IUPAC4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C34H36F2N6O4S/c1-4-41-16-17-42(5-2)32(43)30(41)20-10-12-22(13-11-20)37-31-33(44)40(3)19-25(38-31)23-14-15-24(35)29(28(23)36)39-34(45)46-27-18-21-8-6-7-9-26(21)47-27/h10-15,18-19,30H,4-9,16-17H2,1-3H3,(H,37,38)(H,39,45)
InChIKeyOYDDTACDLGVNET-UHFFFAOYSA-N
MW662.76 g/mol
LogP6.25
Rot. Bonds8

About 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate

4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (PubChem CID 122437492) has the molecular formula C34H36F2N6O4S and a molecular weight of 662.76 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
PubChem CID122437492
Molecular FormulaC34H36F2N6O4S
Molecular Weight662.76 g/mol
Exact Mass662.25
IUPAC Name4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate
SMILESCCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O
InChIInChI=1S/C34H36F2N6O4S/c1-4-41-16-17-42(5-2)32(43)30(41)20-10-12-22(13-11-20)37-31-33(44)40(3)19-25(38-31)23-14-15-24(35)29(28(23)36)39-34(45)46-27-18-21-8-6-7-9-26(21)47-27/h10-15,18-19,30H,4-9,16-17H2,1-3H3,(H,37,38)(H,39,45)
InChIKeyOYDDTACDLGVNET-UHFFFAOYSA-N
XLogP6.25
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.76
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The IUPAC name of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate (CID 122437492) is 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate.
What is the SMILES notation for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The canonical SMILES for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is CCN1CCN(CC)C(c2ccc(Nc3nc(-c4ccc(F)c(NC(=O)Oc5cc6c(s5)CCCC6)c4F)cn(C)c3=O)cc2)C1=O.
What is the InChIKey of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
The InChIKey is OYDDTACDLGVNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O4S/c1-4-41-16-17-42(5-2)32(43)30(41)20-10-12-22(13-11-20)37-31-33(44)40(3)19-25(38-31)23-14-15-24(35)29(28(23)36)39-34(45)46-27-18-21-8-6-7-9-26(21)47-27/h10-15,18-19,30H,4-9,16-17H2,1-3H3,(H,37,38)(H,39,45).
What are the key properties of 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate?
4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate has a molecular weight of 662.76 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1-benzothiophen-2-yl N-[3-[6-[4-(1,4-diethyl-3-oxopiperazin-2-yl)anilino]-4-methyl-5-oxopyrazin-2-yl]-2,6-difluorophenyl]carbamate is sourced from PubChem (CID 122437492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).