(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

C34H37N5O6S — CID 11950507

IUPAC(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)C3OC(OC)[C@@H]4OC(C)(C)O[C@H]34)nc2s1
InChIInChI=1S/C34H37N5O6S/c1-5-23-19-24-28(38-15-17-39(18-16-38)31(41)22-13-11-21(12-14-22)20-9-7-6-8-10-20)35-33(37-30(24)46-23)36-29(40)26-25-27(32(42-4)43-26)45-34(2,3)44-25/h6-14,19,25-27,32H,5,15-18H2,1-4H3,(H,35,36,37,40)/t25-,26?,27-,32?/m1/s1
InChIKeyVEOGZPQJFDGJMF-FHCXGBSGSA-N
MW643.77 g/mol
LogP4.71
Rot. Bonds7

About (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide

(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (PubChem CID 11950507) has the molecular formula C34H37N5O6S and a molecular weight of 643.77 g/mol. Its IUPAC name is (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
PubChem CID11950507
Molecular FormulaC34H37N5O6S
Molecular Weight643.77 g/mol
Exact Mass643.25
IUPAC Name(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
SMILESCCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)C3OC(OC)[C@@H]4OC(C)(C)O[C@H]34)nc2s1
InChIInChI=1S/C34H37N5O6S/c1-5-23-19-24-28(38-15-17-39(18-16-38)31(41)22-13-11-21(12-14-22)20-9-7-6-8-10-20)35-33(37-30(24)46-23)36-29(40)26-25-27(32(42-4)43-26)45-34(2,3)44-25/h6-14,19,25-27,32H,5,15-18H2,1-4H3,(H,35,36,37,40)/t25-,26?,27-,32?/m1/s1
InChIKeyVEOGZPQJFDGJMF-FHCXGBSGSA-N
XLogP4.71
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.77
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The IUPAC name of (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide (CID 11950507) is (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide.
What is the SMILES notation for (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The canonical SMILES for (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is CCc1cc2c(N3CCN(C(=O)c4ccc(-c5ccccc5)cc4)CC3)nc(NC(=O)C3OC(OC)[C@@H]4OC(C)(C)O[C@H]34)nc2s1.
What is the InChIKey of (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
The InChIKey is VEOGZPQJFDGJMF-FHCXGBSGSA-N. The full InChI is InChI=1S/C34H37N5O6S/c1-5-23-19-24-28(38-15-17-39(18-16-38)31(41)22-13-11-21(12-14-22)20-9-7-6-8-10-20)35-33(37-30(24)46-23)36-29(40)26-25-27(32(42-4)43-26)45-34(2,3)44-25/h6-14,19,25-27,32H,5,15-18H2,1-4H3,(H,35,36,37,40)/t25-,26?,27-,32?/m1/s1.
What are the key properties of (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide?
(3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide has a molecular weight of 643.77 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-N-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide is sourced from PubChem (CID 11950507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).