Question 1

What is the IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine?

Accepted Answer

The IUPAC name of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine (CID 157496626) is 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine.

Question 2

What is the SMILES notation for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine?

Accepted Answer

The canonical SMILES for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine is C.C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC(C)COC.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1.

Question 3

What is the InChIKey of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine?

Accepted Answer

The InChIKey is BXXJOCFJDDXKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN5O2.C14H11ClN4.C10H8BrNO.C9H5BrO2S.C5H13NO.C4H9NO.3CH4/c1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-5(6-2)4-7-3;5-4-1-2-6-3-4;;;/h4-9H,1-3H3,(H,18,20,21);1-6,8-9H,7H2,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);5-6H,4H2,1-3H3;4H,1-3,5H2;3*1H4.

Question 4

What are the key properties of 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine?

Accepted Answer

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine has a molecular weight of 1350.12 g/mol, XLogP of 15.73, 10 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine is sourced from PubChem (CID 157496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine
PubChem CID	157496626
Molecular Formula	C61H74Br2Cl2N12O7S
Molecular Weight	1350.12 g/mol
Exact Mass	1346.33
IUPAC Name	6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine
SMILES	C.C.C.CC(=O)c1cc2ccc(Br)cc2[nH]1.CC(C)(C)OC(=O)n1ncc2cc(Nc3ccnc(Cl)n3)ccc21.CNC(C)COC.Clc1nccc(Nc2ccc(C3=CCN=C3)cc2)n1.NC1CCOC1.O=C(O)c1cc2ccc(Br)cc2s1
InChI	InChI=1S/C16H16ClN5O2.C14H11ClN4.C10H8BrNO.C9H5BrO2S.C5H13NO.C4H9NO.3CH4/c1-16(2,3)24-15(23)22-12-5-4-11(8-10(12)9-19-22)20-13-6-7-18-14(17)21-13;15-14-17-8-6-13(19-14)18-12-3-1-10(2-4-12)11-5-7-16-9-11;1-6(13)9-4-7-2-3-8(11)5-10(7)12-9;10-6-2-1-5-3-8(9(11)12)13-7(5)4-6;1-5(6-2)4-7-3;5-4-1-2-6-3-4;;;/h4-9H,1-3H3,(H,18,20,21);1-6,8-9H,7H2,(H,17,18,19);2-5,12H,1H3;1-4H,(H,11,12);5-6H,4H2,1-3H3;4H,1-3,5H2;3*1H4
InChIKey	BXXJOCFJDDXKLM-UHFFFAOYSA-N
XLogP	15.73
TPSA	258.77 Å²
H-Bond Donors	6
H-Bond Acceptors	18
Rotatable Bonds	10
Heavy Atoms	85
Complexity	—

Rule	Value
MW ≤ 500	1350.12
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine

About 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine

Molecular Properties

Lipinski Rule of Five

Analyze 6-bromo-1-benzothiophene-2-carboxylic acid;1-(6-bromo-1H-indol-2-yl)ethanone;tert-butyl 5-[(2-chloropyrimidin-4-yl)amino]indazole-1-carboxylate;2-chloro-N-[4-(2H-pyrrol-4-yl)phenyl]pyrimidin-4-amine;methane;1-methoxy-N-methylpropan-2-amine;oxolan-3-amine with MolForge

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